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

• ChemBase ID: 182492
• Molecular Formular: C25H24N2O2
• Molecular Mass: 384.47026
• Monoisotopic Mass: 384.18377802
• SMILES: n12c([C@@H]3CN(C(=O)C(c4ccccc4)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H24N2O2/c28-23-13-7-12-22-21-14-18(16-27(22)23)15-26(17-21)25(29)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2
• InChIKey: URKIDNVUCZEQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238402
• PubChem CID: 1753717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8412187
• LogD (pH = 7.4): 2.8412187
• Log P: 2.8412187
• Molar Refractivity: 115.8856 cm^3
• Polarizability: 43.61711 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomer
• Classification: Derivatives & analogs of Natural Compounds