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

• ChemBase编号: 676340
• 分子式: C24H35N3OS
• 平均质量: 413.6192
• 单一同位素质量: 413.25008376
• SMILES: C1(=O)[C@@]23N([C@H](c4sc(cc4)C4CCCC4)C[C@H]2CN1C1CCN(CC1)C)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(s1)C1CCCC1
• InChI: InChI=1S/C24H35N3OS/c1-25-13-9-19(10-14-25)26-16-18-15-20(27-12-4-11-24(18,27)23(26)28)22-8-7-21(29-22)17-5-2-3-6-17/h7-8,17-20H,2-6,9-16H2,1H3/t18-,20-,24-/m0/s1
• InChIKey: RXDIHOPRSMQHIH-WXVUKLJWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-cyclopentylthiophen-2-yl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-cyclopentylthiophen-2-yl)-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-cyclopentyl-2-thienyl)-2-(1-methyl-4-piperidinyl)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): -2.5390685
• LogD (pH = 7.4): 0.87572306
• Log P: 3.4232872
• 摩尔折射率: 118.596 cm^3
• 极化性: 46.345226 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: 3.86
• LOG S: -3.76
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3