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

• ChemBase ID: 190330
• Molecular Formular: C22H25ClN2O
• Molecular Mass: 368.8997
• Monoisotopic Mass: 368.16554111
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)C1(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCCC1)C(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C22H25ClN2O/c1-13-18-17(12-16-19(18)21(16,2)3)25(24-13)20(26)22(10-4-5-11-22)14-6-8-15(23)9-7-14/h6-9,16,19H,4-5,10-12H2,1-3H3/t16-,19-/m1/s1
• InChIKey: DPHIZSSZIKDKFW-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246240
• PubChem CID: 11874153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7159925
• LogD (pH = 7.4): 4.715995
• Log P: 4.715995
• Molar Refractivity: 104.2396 cm^3
• Polarizability: 40.15983 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds