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

• ChemBase编号: 422949
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-16-21-15(22-25-16)7-8-20-17(24)18-11-19-9-13(18)10-23(12-18)14-5-3-4-6-14/h13-14,19H,2-12H2,1H3,(H,20,24)/t13-,18-/m1/s1
• InChIKey: JSDYBQXEPXYIHK-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.236771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7523456
• LogD (pH = 7.4): -4.0356536
• Log P: 0.8995833
• 摩尔折射率: 96.0015 cm^3
• 极化性: 36.920498 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.07
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6