NP-MRD: Showing NP-Card for Procyclidine (NP0002899)

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Record Information

Version

2.0

Created at

2020-11-23 19:43:08 UTC

Updated at

2021-08-12 19:52:27 UTC

NP-MRD ID

NP0002899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Procyclidine

Provided By

BMRB

Description

Based on a literature review very few articles have been published on (1S)-1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


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M  END

NP0002899
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M  END
> <DATABASE_ID>
NP0002899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@](CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1

> <INCHI_KEY>
WYDUSKDSKCASEF-LJQANCHMSA-N

> <FORMULA>
C19H29NO

> <MOLECULAR_WEIGHT>
287.447

> <EXACT_MASS>
287.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.40750360300915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol

> <JCHEM_LOGP>
3.7881168286666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840035829959252

> <JCHEM_PKA_STRONGEST_BASIC>
9.44682993882947

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
kemadrin

> <JCHEM_VEBER_RULE>
1

$$$$

NP0002899
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.1822    0.7516    1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    0.6058    0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9044    0.5931   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -0.5498   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.4155   -0.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -1.6585   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -1.5826    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -0.1323    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    0.5939   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    1.7351    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    2.5339   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    3.6184   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    3.9598   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    3.1971    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.1176    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -0.7569    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.0324    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -1.1938    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -2.4120    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -2.3435   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.0589   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.6448    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.4200   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    1.5435   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.6056    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.5362   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.4894   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.7095   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -2.1879    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -2.0470    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    0.0546    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    0.1857    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    1.4722    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    0.8765   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    2.2784   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    4.2007   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    4.8122   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    3.4258    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    1.5687    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -1.4974    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -2.0707    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.3850    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.3147    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -1.4486    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -2.4214   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -3.3126    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -3.1933   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -2.4442   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.1901   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.1998   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9  5  1  0
 15 10  1  0
 21 16  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
M  END

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       6.760   6.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.140   2.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.426   6.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.093   6.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.910   1.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.910   3.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.656  -3.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.196  -3.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.426   4.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.093   4.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.450   1.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.450   3.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.760   0.794   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.180  -2.421   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.672  -2.421   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.426   0.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.760   3.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.220   2.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.760   2.334   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.426  -1.516   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.300   2.334   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    8   14                                                       
CONECT    8    7   15                                                       
CONECT    9    3   17                                                       
CONECT   10    4   17                                                       
CONECT   11    5   18                                                       
CONECT   12    6   18                                                       
CONECT   13   16   19                                                       
CONECT   14    7   20                                                       
CONECT   15    8   20                                                       
CONECT   16   13   20                                                       
CONECT   17    9   10   19                                                  
CONECT   18   11   12   19                                                  
CONECT   19   13   17   18   21                                             
CONECT   20   14   15   16                                                  
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    NP0002899
HETATM    1  O1  UNL     1       0.182   0.752   1.773  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.372   0.606   0.477  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.904   0.593  -0.412  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.805  -0.550  -0.074  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.007  -0.415  -0.926  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.768  -1.658  -0.868  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.581  -1.583   0.369  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.697  -0.132   0.694  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.897   0.594  -0.372  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.204   1.735   0.128  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.874   2.534  -0.976  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.653   3.618  -1.356  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.791   3.960  -0.661  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.138   3.197   0.425  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.342   2.118   0.784  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.960  -0.757   0.443  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.006  -1.032   1.501  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.381  -1.194   0.946  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.412  -2.412   0.022  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.273  -2.343  -0.971  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.511  -1.059  -0.947  1.00  0.00           C  
HETATM   22  H1  UNL     1       0.582   1.645   1.785  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.547   0.420  -1.458  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.421   1.544  -0.274  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.080  -0.606   0.992  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.334  -1.536  -0.343  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.025  -2.489  -0.885  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.397  -1.709  -1.763  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.063  -2.188   1.155  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.588  -2.047   0.165  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.182   0.055   1.652  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.762   0.186   0.689  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.386   1.472   0.028  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.602   0.876  -1.209  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.019   2.278  -1.517  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.335   4.201  -2.237  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.376   4.812  -0.996  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.013   3.426   0.987  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.670   1.569   1.649  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.163  -1.497   0.637  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.788  -2.071   1.974  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.994  -0.385   2.377  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.753  -0.315   0.429  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.059  -1.449   1.789  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.380  -2.421  -0.500  1.00  0.00           H  
HETATM   46  H25 UNL     1      -3.369  -3.313   0.669  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.590  -3.193  -0.816  1.00  0.00           H  
HETATM   48  H27 UNL     1      -2.693  -2.444  -2.017  1.00  0.00           H  
HETATM   49  H28 UNL     1      -0.643  -1.190  -1.612  1.00  0.00           H  
HETATM   50  H29 UNL     1      -2.088  -0.200  -1.350  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3   10   16
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    9
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   33   34
CONECT   10   11   11   15
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   39
CONECT   16   17   21   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   49   50
END

NP0002899
     RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    0.1822    0.7516    1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    0.6058    0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9044    0.5931   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -0.5498   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.4155   -0.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -1.6585   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -1.5826    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -0.1323    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    0.5939   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    1.7351    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    2.5339   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    3.6184   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    3.9598   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    3.1971    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.1176    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -0.7569    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.0324    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -1.1938    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -2.4120    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -2.3435   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.0589   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.6448    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.4200   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    1.5435   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.6056    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.5362   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.4894   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.7095   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -2.1879    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -2.0470    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    0.0546    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    0.1857    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    1.4722    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    0.8765   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    2.2784   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    4.2007   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    4.8122   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    3.4258    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    1.5687    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -1.4974    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -2.0707    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.3850    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.3147    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -1.4486    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -2.4214   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -3.3126    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -3.1933   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -2.4442   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.1901   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.1998   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9  5  1  0
 15 10  1  0
 21 16  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₉NO

Average Mass

287.4470 Da

Monoisotopic Mass

287.22491 Da

IUPAC Name

(1S)-1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol

Traditional Name

kemadrin

CAS Registry Number

Not Available

SMILES

O[C@@](CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1

InChI Key

WYDUSKDSKCASEF-LJQANCHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.79	ChemAxon
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.6 m³·mol⁻¹	ChemAxon
Polarizability	34.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

180114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

207840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Procyclidine (NP0002899)

MOL for NP0002899 (Procyclidine)

3D MOL for NP0002899 (Procyclidine)

3D SDF for NP0002899 (Procyclidine)

3D-SDF for NP0002899 (Procyclidine)

PDB for NP0002899 (Procyclidine)

3D PDB for NP0002899 (Procyclidine)

SMILES for NP0002899 (Procyclidine)

INCHI for NP0002899 (Procyclidine)

Structure for NP0002899 (Procyclidine)

3D Structure for NP0002899 (Procyclidine)