(3aR,6aR)-2-cyclopropanecarbonyl-N-[2-(1H-imidazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 597511
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1c[nH]cn1)C1CC1
• InChI: InChI=1S/C16H23N5O2/c22-14(11-1-2-11)21-7-12-5-17-8-16(12,9-21)15(23)19-4-3-13-6-18-10-20-13/h6,10-12,17H,1-5,7-9H2,(H,18,20)(H,19,23)/t12-,16-/m1/s1
• InChIKey: LPMOOQVTTSRBHV-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[2-(1H-imidazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[2-(1H-imidazol-4-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[2-(1H-imidazol-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.100852
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.61059
• LogD (pH = 7.4): -4.4683375
• Log P: -1.5880996
• 摩尔折射率: 84.4969 cm^3
• 极化性: 32.875736 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.16
• LOG S: -2.96
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5