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

• ChemBase ID: 189754
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)CCc1ccccc1)(C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-12-17-15(11-14-18(17)19(14,2)3)21(20-12)16(22)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-11H2,1-3H3/t14-,18-/m1/s1
• InChIKey: WTJVTHPFXIYQHY-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245664
• PubChem CID: 904918

CALCULATED PROPERTIES

• Acid pKa: 19.340227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0321045
• LogD (pH = 7.4): 3.0321066
• Log P: 3.0321066
• Molar Refractivity: 87.5605 cm^3
• Polarizability: 33.510017 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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