(3aR,6aR)-2-cyclopropanecarbonyl-5-[(2-methyl-1H-imidazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 699026
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1nc([nH]c1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1c[nH]c(n1)C)C(=O)O)C1CC1
• InChI: InChI=1S/C16H22N4O3/c1-10-17-4-13(18-10)7-19-5-12-6-20(14(21)11-2-3-11)9-16(12,8-19)15(22)23/h4,11-12H,2-3,5-9H2,1H3,(H,17,18)(H,22,23)/t12-,16-/m1/s1
• InChIKey: SSLNLKKCALIFEW-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2237084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3747306
• LogD (pH = 7.4): -3.3823748
• Log P: -3.3407793
• 摩尔折射率: 82.814 cm^3
• 极化性: 32.12811 Å^3
• 极化表面积: 89.53 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: 2
• Log P: -1.73
• LOG S: -1.35
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4