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

• ChemBase编号: 338867
• 分子式: C20H21ClN2OS
• 平均质量: 372.91154
• 单一同位素质量: 372.10631198
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cscc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cscc1
• InChI: InChI=1S/C20H21ClN2OS/c21-17-4-1-3-14(9-17)11-22-12-16-10-18(15-5-8-25-13-15)23-7-2-6-20(16,23)19(22)24/h1,3-5,8-9,13,16,18H,2,6-7,10-12H2/t16-,18-,20-/m0/s1
• InChIKey: VVBUQSMAADPYIS-QRFRQXIXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.842423
• LogD (pH = 7.4): 2.5756154
• Log P: 3.7896993
• 摩尔折射率: 101.3265 cm^3
• 极化性: 39.39763 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3