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

• ChemBase编号: 666133
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1c2c([nH]cc2)ccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc2c1cc[nH]2)C(=O)O)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-21(2)18(26)23-10-14-9-22(11-19(14,12-23)17(24)25)8-13-4-3-5-16-15(13)6-7-20-16/h3-7,14,20H,8-12H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: NNRJWCOXBWVUAC-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5649433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1236293
• LogD (pH = 7.4): -2.1205945
• Log P: -2.1200204
• 摩尔折射率: 98.0981 cm^3
• 极化性: 38.70712 Å^3
• 极化表面积: 79.88 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 3