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

• ChemBase编号: 487159
• 分子式: C25H28N2OS
• 平均质量: 404.56762
• 单一同位素质量: 404.19223453
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1ccc(SC)cc1)CCC3
• Canonical SMILES: CSc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N2OS/c1-29-22-9-7-17(8-10-22)23-15-20-16-26(24(28)25(20)11-4-12-27(23)25)21-13-18-5-2-3-6-19(18)14-21/h2-3,5-10,20-21,23H,4,11-16H2,1H3/t20-,23-,25-/m0/s1
• InChIKey: PLVRQAJPAYWZJB-OPHFCASCSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-[4-(methylsulfanyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-[4-(methylsulfanyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-[4-(methylthio)phenyl]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): 1.6088984
• LogD (pH = 7.4): 3.3710768
• Log P: 4.4217467
• 摩尔折射率: 119.9096 cm^3
• 极化性: 46.74159 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: 4.41
• LOG S: -5.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2