(5S,9aS,9bS)-5-(2-chlorophenyl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 531329
• Molecular Formular: C21H21ClN2O
• Molecular Mass: 352.85724
• Monoisotopic Mass: 352.13424098
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)c1c(Cl)cccc1)CCC3
• Canonical SMILES: Clc1ccccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C21H21ClN2O/c22-18-10-5-4-9-17(18)19-13-15-14-23(16-7-2-1-3-8-16)20(25)21(15)11-6-12-24(19)21/h1-5,7-10,15,19H,6,11-14H2/t15-,19-,21-/m0/s1
• InChIKey: AYVAJOSLXHDXFC-ZRCAFCQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(2-chlorophenyl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(2-chlorophenyl)-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(2-chlorophenyl)-2-phenylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.600659
• LogD (pH = 7.4): 3.3454533
• Log P: 3.9427428
• Molar Refractivity: 99.3857 cm^3
• Polarizability: 38.895584 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.93
• LOG S: -4.11
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2