9-Azabicyclo(3.3.1)nonan-3-one
PubChem CID: 145745
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| Compound Synonyms | 9-azabicyclo[3.3.1]nonan-3-one, 4390-39-0, 9-AZA-BICYCLO[3.3.1]NONAN-3-ONE, Norpseudopelletierine, 9-Azabicyclo(3.3.1)nonan-3-one, DTXSID20963143, Norgranatan-3-one, MFCD02114721, (1S,5R)-9-azabicyclo[3.3.1]nonan-3-one, SCHEMBL16589, DTXCID40864345, CHEBI:179646, JIYPUEZSSJAXBO-UHFFFAOYSA-N, 9-azabicyclo [3.3.1]nonan-3-one, CS1263, AKOS022172352, SB37192, AC-31865, AS-46501, DB-083127, CS-0203960, NS00094154, EN300-107561, 816-693-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC(C1)C2 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CCCCCCCC8)N6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Piperidines |
| Description | Found in pomegranate (Punica granatum) bark |
| Scaffold Graph Node Level | OC1CC2CCCC(C1)N2 |
| Classyfire Subclass | Piperidinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-azabicyclo[3.3.1]nonan-3-one |
| Class | Piperidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Piperidinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC(C1)N2 |
| Inchi Key | JIYPUEZSSJAXBO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 9-Azabicyclo(3.3.1)nonan-3-one, alpha-Inylbenzyl alcohol, Alpha-phosphinylbenzyl alcohol, Granatonine, Norgranatan-3-one, Norpseudopelletierine, 9-azabicyclo(3.3.1)Nonan-3-one, alpha-Phosphinylbenzyl alcohol, norpseudopelletierine |
| Substituent Name | Piperidinone, Cyclic ketone, Ketone, Azacycle, Secondary amine, Secondary aliphatic amine, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aliphatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CNC |
| Compound Name | 9-Azabicyclo(3.3.1)nonan-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 139.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 139.1 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 139.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2 |
| Smiles | C1CC2CC(=O)CC(C1)N2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Piperidinones |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all