(3aS,6aS)-2-[3-(dimethylamino)benzoyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 671968
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)c1cc(N(C)C)ccc1)C(=O)O
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)C
• InChI: InChI=1S/C19H26N4O4/c1-20(2)15-7-5-6-13(8-15)16(24)22-9-14-10-23(18(27)21(3)4)12-19(14,11-22)17(25)26/h5-8,14H,9-12H2,1-4H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: JERSMQVFDWUNKI-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3257031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5724112
• LogD (pH = 7.4): -3.1947584
• Log P: -0.63518155
• 摩尔折射率: 101.7693 cm^3
• 极化性: 37.869965 Å^3
• 极化表面积: 84.4 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: 1
• Log P: 0.39
• LOG S: -2.26
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3