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

• ChemBase编号: 843165
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-15-20-14(21-24-15)8-19-16(23)17-10-18-7-12(17)9-22(11-17)13-5-3-4-6-13/h12-13,18H,2-11H2,1H3,(H,19,23)/t12-,17-/m1/s1
• InChIKey: XUBLRDIPOTWPQG-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.925225
• LogD (pH = 7.4): -4.1690836
• Log P: 0.5112698
• 摩尔折射率: 91.3021 cm^3
• 极化性: 35.084263 Å^3
• 极化表面积: 83.29 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.83
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5