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Showing NP-Card for Nitramine (NP0051141)

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Record Information
Version2.0
Created at2022-04-27 22:33:25 UTC
Updated at2022-04-27 22:33:25 UTC
NP-MRD IDNP0051141
Secondary Accession NumbersNone
Natural Product Identification
Common NameNitramine
Description(6S,7R)-2-azaspiro[5.5]Undecan-7-ol, also known as nitramine, 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. Nitramine is found in Nitraria schoberi and Nitraria sibirica. Based on a literature review very few articles have been published on (6S,7R)-2-azaspiro[5.5]Undecan-7-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051141 (Nitramine)


  Mrv1652304282200332D          

 12 13  0  0  1  0            999 V2000
    0.3020    1.1270    0.0000 N   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  1  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
    0.3020   -0.3020    0.0000 C   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
    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  1  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  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  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
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
Download

3D MOL for NP0051141 (Nitramine)

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.9370   -1.8593   -1.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -1.1987   -0.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3369   -0.7557    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    0.5225   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    1.5736   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    1.1257   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.1329   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6190    0.1511    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.8368    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.2189    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -1.2131   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -0.6461   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.1817   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.9747    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -1.5504   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.6660    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    0.4249   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    0.7941   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    2.5840   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    1.5167    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    1.9240   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    0.8786   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.6721    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -0.8500    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    1.6153    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    1.3242    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -0.6740    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.2553    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -1.9515   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -1.4758   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.1500   -1.5425 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
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  2  1  0
 12  7  1  0
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
M  END
Download

3D SDF for NP0051141 (Nitramine)


  Mrv1652304282200332D          

 12 13  0  0  1  0            999 V2000
    0.3020    1.1270    0.0000 N   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  1  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
    0.3020   -0.3020    0.0000 C   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
    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  1  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  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  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
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0051141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CCCC[C@@]11CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1

> <INCHI_KEY>
POCJOGNVFHPZNS-ZJUUUORDSA-N

> <FORMULA>
C10H19NO

> <MOLECULAR_WEIGHT>
169.268

> <EXACT_MASS>
169.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.901138838802726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,7R)-2-azaspiro[5.5]undecan-7-ol

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.0396303616666667

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.665311634976053

> <JCHEM_PKA_STRONGEST_BASIC>
9.906570262123175

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.221399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitramine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0051141 (Nitramine)

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PDB for NP0051141 (Nitramine)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0       0.564   2.104   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206   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
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0051141 (Nitramine)
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SMILES for NP0051141 (Nitramine)
O[C@@H]1CCCC[C@@]11CCCNC1
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INCHI for NP0051141 (Nitramine)
InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1
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View in JSmol
Synonyms
ValueSource
NitramineChEBI
Chemical FormulaC10H19NO
Average Mass169.2680 Da
Monoisotopic Mass169.14666 Da
IUPAC Name(6S,7R)-2-azaspiro[5.5]undecan-7-ol
Traditional Namenitramine
CAS Registry NumberNot Available
SMILES
O[C@@H]1CCCC[C@@]11CCCNC1
InChI Identifier
InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1
InChI KeyPOCJOGNVFHPZNS-ZJUUUORDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nitraria schoberiPlant
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
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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
logP0.8ALOGPS
logP1.04ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)9.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.22 m³·mol⁻¹ChemAxon
Polarizability19.9 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 IDC00002060  
Chemspider ID391013  
KEGG Compound IDC10163  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442651  
PDB IDNot Available
ChEBI ID7579  
Good Scents IDNot Available
References
General ReferencesNot Available