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

• ChemBase编号: 373453
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)Cc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O4/c1-22(2)19(28)24-10-14-9-23(11-20(14,12-24)18(26)27)17(25)7-13-8-21-16-6-4-3-5-15(13)16/h3-6,8,14,21H,7,9-12H2,1-2H3,(H,26,27)/t14-,20-/m0/s1
• InChIKey: RFUVGESOKNGTEL-XOBRGWDASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2661767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3085377
• LogD (pH = 7.4): -3.0396266
• Log P: -0.052266322
• 摩尔折射率: 102.4786 cm^3
• 极化性: 40.251778 Å^3
• 极化表面积: 96.95 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: 1.11
• LOG S: -2.95
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 3