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

• ChemBase编号: 737360
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [C@@]12([C@H](CN(C1)C1Cc3c(C1)cccc3)CN(C2)Cc1c(nc[nH]1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1Cc2c(C1)cccc2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H26N4O2/c1-14-19(23-13-22-14)10-24-8-17-9-25(12-21(17,11-24)20(26)27)18-6-15-4-2-3-5-16(15)7-18/h2-5,13,17-18H,6-12H2,1H3,(H,22,23)(H,26,27)/t17-,21-/m0/s1
• InChIKey: SXHGPURVGKSMJI-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7452884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.304589
• LogD (pH = 7.4): -1.7419506
• Log P: -1.5219216
• 摩尔折射率: 104.0415 cm^3
• 极化性: 39.979176 Å^3
• 极化表面积: 72.46 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: 2.03
• LOG S: -5.67
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4