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

• ChemBase编号: 753012
• 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)NCc1nc(no1)C(C)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)16-21-15(25-22-16)8-20-17(24)18-10-19-7-13(18)9-23(11-18)14-5-3-4-6-14/h12-14,19H,3-11H2,1-2H3,(H,20,24)/t13-,18-/m1/s1
• InChIKey: GUMUJIZVYGOFTF-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.806521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3849854
• LogD (pH = 7.4): -3.6215746
• Log P: 1.0417223
• 摩尔折射率: 95.8766 cm^3
• 极化性: 36.91903 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: 1.81
• LOG S: -3.28
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5