(3aS,6aS)-2-cyclopropanecarbonyl-5-[(pyridin-3-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 466522
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C(=O)Nc1cnccc1)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O)Nc1cccnc1
• InChI: InChI=1S/C17H20N4O4/c22-14(11-3-4-11)20-7-12-8-21(10-17(12,9-20)15(23)24)16(25)19-13-2-1-5-18-6-13/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,25)(H,23,24)/t12-,17-/m0/s1
• InChIKey: ZRIHQKXZTUAXAC-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopropanecarbonyl-5-[(pyridin-3-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopropanecarbonyl-5-[(pyridin-3-yl)carbamoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-[(pyridin-3-ylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6831288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2821226
• LogD (pH = 7.4): -3.8552887
• Log P: -1.3882054
• 摩尔折射率: 88.5742 cm^3
• 极化性: 33.51123 Å^3
• 极化表面积: 102.84 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.67
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3