(3aR,6aR)-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 766920
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H25N5OS/c1-20-8-12-6-17-10-16(12,11-20)14(22)18-7-13-9-23-15(19-13)21-4-2-3-5-21/h9,12,17H,2-8,10-11H2,1H3,(H,18,22)/t12-,16-/m1/s1
• InChIKey: GQOULWLROYZHQN-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4234486
• LogD (pH = 7.4): -3.402192
• Log P: 0.14355123
• 摩尔折射率: 91.8236 cm^3
• 极化性: 35.27142 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.86
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4