(3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 672482
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: [C@]12([C@@H](CN(C1)C1CCN(CC1)Cc1ncccc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C1CCN(CC1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C21H32N4O3/c1-28-11-10-24-12-17-13-25(16-21(17,15-24)20(26)27)19-5-8-23(9-6-19)14-18-4-2-3-7-22-18/h2-4,7,17,19H,5-6,8-16H2,1H3,(H,26,27)/t17-,21-/m1/s1
• InChIKey: KEGUKDQJHUBQNR-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8458836
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.6239023
• LogD (pH = 7.4): -3.3665297
• Log P: -2.7244344
• 摩尔折射率: 108.0858 cm^3
• 极化性: 42.492794 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.47
• LOG S: -3.2
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7