(3aR,6aR)-2-acetyl-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 406810
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)CCc1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-12-4-3-5-15(18-12)6-7-19-8-14-9-20(13(2)21)11-17(14,10-19)16(22)23/h3-5,14H,6-11H2,1-2H3,(H,22,23)/t14-,17-/m1/s1
• InChIKey: UZKLQBFAEIQYPL-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0896394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1343808
• LogD (pH = 7.4): -3.105145
• Log P: -3.1026967
• 摩尔折射率: 85.1533 cm^3
• 极化性: 33.189163 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.66
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4