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

• ChemBase编号: 462434
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCN(CC1)C)c1ccc(SC)cc1)CCC3
• Canonical SMILES: CSc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCN(CC1)C
• InChI: InChI=1S/C22H31N3OS/c1-23-12-8-18(9-13-23)24-15-17-14-20(16-4-6-19(27-2)7-5-16)25-11-3-10-22(17,25)21(24)26/h4-7,17-18,20H,3,8-15H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: DSUKXLRCFJHVGR-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[4-(methylsulfanyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[4-(methylsulfanyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2953837
• LogD (pH = 7.4): 0.22733046
• Log P: 2.335763
• 摩尔折射率: 113.0133 cm^3
• 极化性: 44.186214 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2