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Showing NP-Card for 1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone (NP0222433)

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Record Information
Version2.0
Created at2022-09-06 00:16:08 UTC
Updated at2022-09-06 00:16:08 UTC
NP-MRD IDNP0222433
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone
DescriptionDihydronatoxin a belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom. 1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone is found in Cuspidothrix issatschenkoi. Based on a literature review very few articles have been published on Dihydronatoxin a.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0222433 (1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone)


  Mrv1652309062202162D          

 12 13  0  0  1  0            999 V2000
    1.8179   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5961    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    0.0127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4284    1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 12  1  6  0  0  0
M  END
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3D MOL for NP0222433 (1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone)

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3D SDF for NP0222433 (1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone)

  Mrv1652309062202162D          

 12 13  0  0  1  0            999 V2000
    1.8179   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5961    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    0.0127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4284    1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 12  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0222433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1CCC[C@@H]2CC[C@H]1N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h8-11H,2-6H2,1H3/t8-,9?,10-/m1/s1

> <INCHI_KEY>
MBXOLPUMNTXLOV-RCAUJQPQSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.252

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.170802298045224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1R,6R)-9-azabicyclo[4.2.1]nonan-2-yl]ethan-1-one

> <JCHEM_LOGP>
1.3356654276666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.768702558928346

> <JCHEM_PKA_STRONGEST_BASIC>
11.071979895356282

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
47.9548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,6R)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0222433 (1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone)
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PDB for NP0222433 (1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.393  -2.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.331  -1.399   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.858  -1.600   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.742   0.024   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.831   1.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.831   2.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.742   3.742   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.202   3.742   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.113   2.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.113   1.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.202   0.024   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.666   1.883   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0222433 (1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone)
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SMILES for NP0222433 (1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone)
CC(=O)C1CCC[C@@H]2CC[C@H]1N2
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INCHI for NP0222433 (1-[(1r,6r)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone)
InChI=1S/C10H17NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h8-11H,2-6H2,1H3/t8-,9?,10-/m1/s1
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SynonymsNot Available
Chemical FormulaC10H17NO
Average Mass167.2520 Da
Monoisotopic Mass167.13101 Da
IUPAC Name1-[(1R,6R)-9-azabicyclo[4.2.1]nonan-2-yl]ethan-1-one
Traditional Name1-[(1R,6R)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1CCC[C@@H]2CC[C@H]1N2
InChI Identifier
InChI=1S/C10H17NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h8-11H,2-6H2,1H3/t8-,9?,10-/m1/s1
InChI KeyMBXOLPUMNTXLOV-RCAUJQPQSA-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
Cuspidothrix issatschenkoiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzepanes  
Sub ClassNot Available
Direct ParentAzepanes  
Alternative Parents
Substituents
  • Azepane
    • 

  • Beta-aminoketone
    • 

  • Pyrrolidine
    • 

  • Ketone
    • 

  • Secondary aliphatic amine
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • 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
logP1.34ChemAxon
pKa (Strongest Acidic)18.77ChemAxon
pKa (Strongest Basic)11.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.95 m³·mol⁻¹ChemAxon
Polarizability19.17 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 ID110547042  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101137736  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]