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

• ChemBase ID: 185111
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: n12c([C@@H]3CN(CC(=O)c4c(cc(cc4)Cl)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21ClN2O2/c1-13-7-16(21)5-6-17(13)19(24)12-22-9-14-8-15(11-22)18-3-2-4-20(25)23(18)10-14/h2-7,14-15H,8-12H2,1H3
• InChIKey: BARZBAHXDZCZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241021
• PubChem CID: 1788322

CALCULATED PROPERTIES

• Acid pKa: 17.101473
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9585797
• LogD (pH = 7.4): 2.3117652
• Log P: 2.4528828
• Molar Refractivity: 101.9707 cm^3
• Polarizability: 38.020798 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds