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

• ChemBase编号: 581729
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C(=O)c1c(nccc1)C)C2)C(=O)O
• Canonical SMILES: CN(C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cccnc1C)C(=O)O)C
• InChI: InChI=1S/C17H22N4O4/c1-11-13(5-4-6-18-11)14(22)20-7-12-8-21(16(25)19(2)3)10-17(12,9-20)15(23)24/h4-6,12H,7-10H2,1-3H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: DGPANXPAUBGUOV-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8098567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8321302
• LogD (pH = 7.4): -4.412631
• Log P: -2.1452749
• 摩尔折射率: 89.7753 cm^3
• 极化性: 33.95589 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.58
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 2