9-Methyl-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID: 11096
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| Compound Synonyms | 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, Pseudopelletierine, 552-70-5, Pseudopunicine, psi-Pelletierine, Pseudopelletrierin, Pseudopelletierin, Granatan-3-one, Granatonine, .psi.-Pelletierine, 3-Granataninone, 9-methyl-, 9-Methyl-3-granatanone, 9-Azabicyclo[3.3.1]nonan-3-one, 9-methyl-, 9-methyl-9-aza-bicyclo[3.3.1]nonan-3-one, 9-Methyl-9-azabicyclo(3.3.1)nonan-3-one, NSC 116056, N-Methylgranatonine, Pseudopelletierin Hydrochloride, MFCD00078161, Y-Pelletierine, NSC-116056, Prestwick0_000625, Prestwick1_000625, Prestwick2_000625, Prestwick3_000625, 9-Methyl-3-Granataninone, NCIOpen2_000165, BSPBio_000590, SCHEMBL551145, SPBio_002809, BPBio1_000650, CHEMBL2219893, RHWSKVCZXBAWLZ-UHFFFAOYSA-, DTXSID20870606, NSC116056, AKOS009156577, AC-2446, CS-W018069, HY-W017353, SB10982, NCGC00163612-01, NCGC00163612-02, CS-11004, DA-60634, SY001223, AB00514652, NS00043972, P2648, N-methyl-3-keto-9-azabicyclo[3.3.1]nonane, 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one #, 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9CI, Q408775, SR-05000002308, SR-05000002308-2, BRD-A19053259-003-03-3, F8883-1415, InChI=1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 |
|---|---|
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Found in bark of pomegranate (Punica granatum) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 9-methyl-9-azabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 1.0 |
| Class | Piperidines |
| Xlogp | 0.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Piperidinones |
| Molecular Formula | C9H15NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHWSKVCZXBAWLZ-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -0.707 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.406 |
| Synonyms | .psi.-pelletierine, 3-Granataninone, 9-methyl-, 9-Azabicyclo(3.3.1)nonan-3-one, 9-methyl-, 9-Azabicyclo[3.3.1]nonan-3-one, 9-methyl-, 9-Methyl-3-granataninone, 9-Methyl-3-granatanone, 9-Methyl-9-azabicyclo(3.3.1)nonan-3-one, 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9CI, Granatan-3-one, N-Methylgranatonine, Pseudopelletierin, Pseudopelletierine, Pseudopelletrierin, Pseudopunicine, Psi-pelletierine, Y-Pelletierine, 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9ci, Y-pelletierine |
| Compound Name | 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 153.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 153.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 153.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -1.2309949999999998 |
| Inchi | InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 |
| Smiles | CN1C2CCCC1CC(=O)C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Piperidinones |
- 1. Outgoing r'ship
FOUND_INto/from Carapa Granatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Reference: