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

• ChemBase编号: 651544
• 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(C2)C(=O)Cc1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O4/c1-19(2)16(25)21-9-13-8-20(10-17(13,11-21)15(23)24)14(22)6-12-4-3-5-18-7-12/h3-5,7,13H,6,8-11H2,1-2H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: SHZXORVEERIIKC-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.899191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.835244
• LogD (pH = 7.4): -4.451601
• Log P: -2.2640107
• 摩尔折射率: 89.2352 cm^3
• 极化性: 34.230217 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: -0.31
• LOG S: -1.47
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3