2-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethan-1-one

• ChemBase ID: 185154
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)Cc1ccccc1)(C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O/c1-11-16-14(10-13-17(16)18(13,2)3)20(19-11)15(21)9-12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3/t13-,17-/m1/s1
• InChIKey: JFQRYQGTXCBQLH-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethanone

Database IDs

• PubChem SID: 164241064
• PubChem CID: 928889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5875359
• LogD (pH = 7.4): 2.587538
• Log P: 2.587538
• Molar Refractivity: 82.9595 cm^3
• Polarizability: 31.665052 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds