(3aR,6aS)-5-[3-(dimethylcarbamoyl)pyridin-2-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 469209
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: [C@]12([C@@H](CN(c3c(C(=O)N(C)C)cccn3)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)c1ncccc1C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H18N4O4/c1-18(2)13(21)9-4-3-5-16-11(9)19-6-10-12(20)17-7-15(10,8-19)14(22)23/h3-5,10H,6-8H2,1-2H3,(H,17,20)(H,22,23)/t10-,15+/m0/s1
• InChIKey: LECGUVNCAVQKHV-ZUZCIYMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7318377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6033876
• LogD (pH = 7.4): -4.0794377
• Log P: -2.18059
• 摩尔折射率: 81.9611 cm^3
• 极化性: 30.382175 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: -2.95
• LOG S: -0.31
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3