(3aR,6aR)-2-acetyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 641192
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)C1CCN(C(=O)c2cnccc2)CC1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCN(CC1)C(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C20H26N4O4/c1-14(25)23-10-16-11-24(13-20(16,12-23)19(27)28)17-4-7-22(8-5-17)18(26)15-3-2-6-21-9-15/h2-3,6,9,16-17H,4-5,7-8,10-13H2,1H3,(H,27,28)/t16-,20-/m0/s1
• InChIKey: QXYBAGXNUPCZSR-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0071132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.173504
• LogD (pH = 7.4): -4.1669717
• Log P: -4.1669865
• 摩尔折射率: 102.1648 cm^3
• 极化性: 39.17464 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: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.6
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3