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

• ChemBase编号: 745068
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccncc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H25N3O3/c23-17(15-3-1-2-4-15)22-11-16-10-21(9-14-5-7-20-8-6-14)12-19(16,13-22)18(24)25/h5-8,15-16H,1-4,9-13H2,(H,24,25)/t16-,19-/m1/s1
• InChIKey: CGUPUZRUUHMSDR-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0472767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8848884
• LogD (pH = 7.4): -1.8893145
• Log P: -1.8812609
• 摩尔折射率: 92.9858 cm^3
• 极化性: 36.286346 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: 1.09
• LOG S: -1.33
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4