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Showing NP-Card for 2-methyl-2-azaspiro[5.5]undecan-7-ol (NP0286570)

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Record Information
Version2.0
Created at2022-09-09 15:12:15 UTC
Updated at2022-09-09 15:12:16 UTC
NP-MRD IDNP0286570
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-2-azaspiro[5.5]undecan-7-ol
Description2-Methyl-2-azaspiro [5.5]Undecan-7-ol belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. 2-methyl-2-azaspiro[5.5]undecan-7-ol is found in Nitraria sibirica. 2-Methyl-2-azaspiro [5.5]Undecan-7-ol is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0286570 (2-methyl-2-azaspiro[5.5]undecan-7-ol)


  Mrv1533004231520242D          

 13 14  0  0  0  0            999 V2000
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
Download

3D MOL for NP0286570 (2-methyl-2-azaspiro[5.5]undecan-7-ol)

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.2592   -1.1818   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -0.2167   -0.7564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.9072   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.5901    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    0.7028    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.1371    0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9958   -1.2225    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -0.7438    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -0.2648    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.9438   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    0.7415   -0.8013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8876    0.2766   -2.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -0.8304   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -2.2065   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -1.0910    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -1.1284   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    1.6806   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.6536    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    2.4919    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    2.0352    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    0.0939    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    1.3584    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -1.6585    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.0158    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.5953    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.0410    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    0.0467    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -1.0685   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    1.3058   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.7510    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.7551   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.1239   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -1.8896   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -1.0007   -1.6900 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
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

3D SDF for NP0286570 (2-methyl-2-azaspiro[5.5]undecan-7-ol)


  Mrv1533004231520242D          

 13 14  0  0  0  0            999 V2000
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCCC2(CCCCC2O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO/c1-12-8-4-7-11(9-12)6-3-2-5-10(11)13/h10,13H,2-9H2,1H3

> <INCHI_KEY>
BXXHMTANXSCKLP-UHFFFAOYSA-N

> <FORMULA>
C11H21NO

> <MOLECULAR_WEIGHT>
183.295

> <EXACT_MASS>
183.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.030232245419406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-azaspiro[5.5]undecan-7-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4226782989999998

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.664873271534127

> <JCHEM_PKA_STRONGEST_BASIC>
9.32432057025975

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
54.5161

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-azaspiro[5.5]undecan-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0286570 (2-methyl-2-azaspiro[5.5]undecan-7-ol)

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PDB for NP0286570 (2-methyl-2-azaspiro[5.5]undecan-7-ol)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.564  -0.564   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   13                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0286570 (2-methyl-2-azaspiro[5.5]undecan-7-ol)
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SMILES for NP0286570 (2-methyl-2-azaspiro[5.5]undecan-7-ol)
CN1CCCC2(CCCCC2O)C1
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INCHI for NP0286570 (2-methyl-2-azaspiro[5.5]undecan-7-ol)
InChI=1S/C11H21NO/c1-12-8-4-7-11(9-12)6-3-2-5-10(11)13/h10,13H,2-9H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H21NO
Average Mass183.2950 Da
Monoisotopic Mass183.16231 Da
IUPAC Name2-methyl-2-azaspiro[5.5]undecan-7-ol
Traditional Name2-methyl-2-azaspiro[5.5]undecan-7-ol
CAS Registry NumberNot Available
SMILES
CN1CCCC2(CCCCC2O)C1
InChI Identifier
InChI=1S/C11H21NO/c1-12-8-4-7-11(9-12)6-3-2-5-10(11)13/h10,13H,2-9H2,1H3
InChI KeyBXXHMTANXSCKLP-UHFFFAOYSA-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
Nitraria sibiricaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzaspirodecane derivatives  
Sub ClassNot Available
Direct ParentAzaspirodecane derivatives  
Alternative Parents
Substituents
  • Azaspirodecane
    • 

  • Piperidine
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Azacycle
    • 

  • Alcohol
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.51ALOGPS
logP1.42ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.66ChemAxon
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.52 m³·mol⁻¹ChemAxon
Polarizability22.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14107845  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]