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

• ChemBase编号: 570062
• 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(C1)C(=O)C)CN(C2)c1ncc(C(=O)N(C)C)cc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ccc(cn1)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-11(22)20-7-13-8-21(10-17(13,9-20)16(24)25)14-5-4-12(6-18-14)15(23)19(2)3/h4-6,13H,7-10H2,1-3H3,(H,24,25)/t13-,17-/m1/s1
• InChIKey: WUBNTWZRVCHEFY-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6194026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5761728
• LogD (pH = 7.4): -4.03684
• Log P: -1.9962844
• 摩尔折射率: 91.4558 cm^3
• 极化性: 34.029995 Å^3
• 极化表面积: 94.05 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: 1
• Log P: -1.31
• LOG S: -1.92
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3