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

• ChemBase ID: 835011
• Molecular Formular: C20H21ClN2OS
• Molecular Mass: 372.91154
• Monoisotopic Mass: 372.10631198
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccs1
• InChI: InChI=1S/C20H21ClN2OS/c21-16-5-1-4-14(10-16)12-22-13-15-11-17(18-6-2-9-25-18)23-8-3-7-20(15,23)19(22)24/h1-2,4-6,9-10,15,17H,3,7-8,11-13H2/t15-,17-,20-/m0/s1
• InChIKey: GTKKJNGPUDKGIB-KNBMTAEXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 101.1106 cm^3
• Polarizability: 39.40052 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8138044
• LogD (pH = 7.4): 2.4769735
• Log P: 3.9221387

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 4.02
• LOG S: -3.87