Basic information
- Standard SMILES
CN1C2CCCC1CC(=O)C2- InChIKey
RHWSKVCZXBAWLZ-UHFFFAOYSA-N- Molecular formula
- C9H15NO
- Average molar mass
- 153.22 g/mol
- Monoisotopic mass
- 153.1153641
Overview
pseudopelletierine has been reported in Punica granatum with data available.
Names & identifiers
- Preferred name
- psi-Pelletierine
- IUPAC
- 9-methyl-9-azabicyclo[3.3.1]nonan-3-one
Names & synonyms
psi-PelletierinePseudopelletrierin.psi.-Pelletierine3-Granataninone, 9-methyl-9-methyl-9-aza-bicyclo[3.3.1]nonan-3-oneMFCD00078161NSC 116056N-MethylgranatonineY-PelletierinePseudopelletierline28861-13-4Prestwick0_000625
Show more names
Prestwick1_000625Prestwick2_000625Prestwick3_0006259-Methyl-3-GranataninoneNCIOpen2_000165BSPBio_000590SCHEMBL551145SPBio_002809
Database identifiers
- CAS
552-70-5- PubChem CID
- 11096
- DTXSID
DTXSID20870606- ChEMBL
CHEMBL2219893- Nikkaji
- J14.215H
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Solubility400 mg/mL
Boiling Point246.00 °C. @ 760.00 mm Hg
Melting Point62 - 64 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
8 records
Linked notes
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