(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-hydroxyquinolin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 586457
• 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)Cc1nc2c(c(c1)O)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(O)c2c(n1)cccc2)C(=O)O)N(C)C
• InChI: InChI=1S/C20H24N4O4/c1-22(2)19(28)24-9-13-8-23(11-20(13,12-24)18(26)27)10-14-7-17(25)15-5-3-4-6-16(15)21-14/h3-7,13H,8-12H2,1-2H3,(H,21,25)(H,26,27)/t13-,20-/m0/s1
• InChIKey: UFJCCHJHKMHTNC-RBZFPXEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1150045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2693205
• LogD (pH = 7.4): -2.3925285
• Log P: -2.2712016
• 摩尔折射率: 102.3916 cm^3
• 极化性: 40.73382 Å^3
• 极化表面积: 97.21 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: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 3