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

• ChemBase编号: 496592
• 分子式: C24H28N2OS
• 平均质量: 392.55692
• 单一同位素质量: 392.19223453
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(SC)ccc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: CSc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C24H28N2OS/c1-17-7-3-4-8-19(17)15-25-16-20-14-22(18-9-5-10-21(13-18)28-2)26-12-6-11-24(20,26)23(25)27/h3-5,7-10,13,20,22H,6,11-12,14-16H2,1-2H3/t20-,22-,24-/m0/s1
• InChIKey: GLHDELJMKFYJKD-SSPYTLHUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-[3-(methylsulfanyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-[3-(methylsulfanyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-[3-(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): 1.691253
• LogD (pH = 7.4): 3.4463952
• Log P: 4.546851
• 摩尔折射率: 117.216 cm^3
• 极化性: 45.554432 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3