(1S,9R)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 215946
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n12c([C@@H]3CN(C(=O)C4CCNCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1CCNCC1
• InChI: InChI=1S/C17H23N3O2/c21-16-3-1-2-15-14-8-12(10-20(15)16)9-19(11-14)17(22)13-4-6-18-7-5-13/h1-3,12-14,18H,4-11H2
• InChIKey: VIVZVNQFGWIOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164271856
• PubChem CID: 11869705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7923148
• LogD (pH = 7.4): -3.207869
• Log P: -0.5663335
• Molar Refractivity: 86.9258 cm^3
• Polarizability: 32.59115 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds