(3aS,6aS)-2-(dimethylcarbamoyl)-5-(1-methyl-1H-indole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 381546
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(C(=O)N2C[C@]3([C@H](CN(C(=O)N(C)C)C3)C2)C(=O)O)cn(c2c1cccc2)C
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cn(c2c1cccc2)C)C(=O)O)N(C)C
• InChI: InChI=1S/C20H24N4O4/c1-21(2)19(28)24-9-13-8-23(11-20(13,12-24)18(26)27)17(25)15-10-22(3)16-7-5-4-6-14(15)16/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,26,27)/t13-,20-/m0/s1
• InChIKey: VFLAJLPZVNUMNM-RBZFPXEDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(1-methyl-1H-indole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(1-methylindole-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(1-methyl-1H-indol-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2487965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0813787
• LogD (pH = 7.4): -2.8084285
• Log P: 0.19124436
• 摩尔折射率: 103.3239 cm^3
• 极化性: 39.971027 Å^3
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.43
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 2