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

• ChemBase编号: 789719
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1nc(no1)c1cnccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H20N6O2/c1-22-8-12-6-18-9-16(12,10-22)15(23)19-7-13-20-14(21-24-13)11-3-2-4-17-5-11/h2-5,12,18H,6-10H2,1H3,(H,19,23)/t12-,16-/m1/s1
• InChIKey: FCDHMGBVPRCQKS-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.562066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.1978045
• LogD (pH = 7.4): -4.1229296
• Log P: -0.7288403
• 摩尔折射率: 98.8918 cm^3
• 极化性: 34.2196 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.68
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4