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Showing NP-Card for (1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol (NP0239162)

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Record Information
Version2.0
Created at2022-09-06 22:41:26 UTC
Updated at2022-09-06 22:41:26 UTC
NP-MRD IDNP0239162
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol
Description(1R,3S,5S)-8-azabicyclo[3.2.1]Octan-3-ol belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. (1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol is found in Forsythia koreana. Based on a literature review very few articles have been published on (1R,3S,5S)-8-azabicyclo[3.2.1]Octan-3-ol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0239162 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol)


  Mrv1652309072200412D          

  9 10  0  0  1  0            999 V2000
    3.6130    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  4  9  1  6  0  0  0
M  END
Download

3D MOL for NP0239162 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol)

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.9132   -0.2838   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.1913   -0.6168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9896    1.1452   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.1020   -0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3165    0.9046    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -0.6041    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -1.1335   -0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8001   -1.2522    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -0.0918   -1.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.0281    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -0.3248   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    1.9780   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.2906    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    2.0242   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    1.3723    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    1.3412    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -0.9913    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.8700    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -2.0892   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -0.9766    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -2.2707   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.0507   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8  2  1  0
  9  4  1  0
  1 10  1  0
  2 11  1  6
  3 12  1  0
  3 13  1  0
  4 14  1  6
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
  9 22  1  0
M  END
Download

3D SDF for NP0239162 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol)


  Mrv1652309072200412D          

  9 10  0  0  1  0            999 V2000
    3.6130    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  4  9  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0239162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1C[C@@H]2CC[C@H](C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+

> <INCHI_KEY>
YYMCYJLIYNNOMK-ZMONIFLSSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.187

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.06469120331366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S)-8-azabicyclo[3.2.1]octan-3-ol

> <JCHEM_LOGP>
-0.34948727233333343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.161619374157755

> <JCHEM_PKA_STRONGEST_BASIC>
10.718693516749084

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
35.299099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8-azabicyclo[3.2.1]octan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0239162 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol)

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PDB for NP0239162 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       6.744   1.188   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.204   1.188   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.536   2.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.035   2.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.831   1.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.831   0.418   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.035  -0.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.536  -0.200   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.602   1.188   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END

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3D PDB for NP0239162 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol)
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SMILES for NP0239162 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol)
O[C@@H]1C[C@@H]2CC[C@H](C1)N2
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INCHI for NP0239162 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-ol)
InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13NO
Average Mass127.1870 Da
Monoisotopic Mass127.09971 Da
IUPAC Name(1R,3S,5S)-8-azabicyclo[3.2.1]octan-3-ol
Traditional Name(1R,3S,5S)-8-azabicyclo[3.2.1]octan-3-ol
CAS Registry NumberNot Available
SMILES
O[C@@H]1C[C@@H]2CC[C@H](C1)N2
InChI Identifier
InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+
InChI KeyYYMCYJLIYNNOMK-ZMONIFLSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Forsythia koreanaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassTropane alkaloids  
Sub ClassNot Available
Direct ParentTropane alkaloids  
Alternative Parents
Substituents
  • Tropane alkaloid
    • 

  • Piperidine
    • 

  • Cyclic alcohol
    • 

  • Pyrrolidine
    • 

  • Secondary alcohol
    • 

  • Secondary aliphatic amine
    • 

  • Secondary amine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.35ChemAxon
pKa (Strongest Acidic)15.16ChemAxon
pKa (Strongest Basic)10.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.3 m³·mol⁻¹ChemAxon
Polarizability14.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19969859  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]