(2S,4R)-7-(4-chlorobenzoyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase ID: 190903
• Molecular Formular: C17H17ClN2O
• Molecular Mass: 300.78268
• Monoisotopic Mass: 300.10294085
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C17H17ClN2O/c1-9-14-13(8-12-15(14)17(12,2)3)20(19-9)16(21)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1
• InChIKey: WCRSDFKKXAVCQJ-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-7-(4-chlorobenzoyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene
• IUPAC Traditional name: (2S,4R)-7-(4-chlorobenzoyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene

Database IDs

• PubChem SID: 164246813
• PubChem CID: 905538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2114153
• LogD (pH = 7.4): 3.2114172
• Log P: 3.2114172
• Molar Refractivity: 83.7129 cm^3
• Polarizability: 31.66997 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds