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

• ChemBase编号: 632149
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-2-21-11-19-6-14(21)7-20-16(24)17-9-18-5-13(17)8-22(10-17)15(23)12-3-4-12/h6,11-13,18H,2-5,7-10H2,1H3,(H,20,24)/t13-,17-/m1/s1
• InChIKey: UNYVKJLQTTUPAY-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1156135
• LogD (pH = 7.4): -4.2671094
• Log P: -1.4060991
• 摩尔折射率: 89.8425 cm^3
• 极化性: 34.62967 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.52
• LOG S: -2.06
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5