(1S,9R)-11-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221374
• Molecular Formular: C22H22ClN3O3
• Molecular Mass: 411.88138
• Monoisotopic Mass: 411.13496926
• SMILES: n12c([C@@H]3CN(C(=O)C4CN(C(=O)C4)c4ccc(cc4)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(cc1)N1CC(CC1=O)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H22ClN3O3/c23-17-4-6-18(7-5-17)25-13-16(9-21(25)28)22(29)24-10-14-8-15(12-24)19-2-1-3-20(27)26(19)11-14/h1-7,14-16H,8-13H2
• InChIKey: REXKTIJMPTYVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277284
• PubChem CID: 42648791

CALCULATED PROPERTIES

• Acid pKa: 18.264915
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8381558
• LogD (pH = 7.4): 0.8381562
• Log P: 0.8381562
• Molar Refractivity: 111.6734 cm^3
• Polarizability: 41.910557 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds