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

• ChemBase编号: 629200
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCOc1nonc1C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C13H21N5O3/c1-9-11(17-21-16-9)20-4-3-15-12(19)13-7-14-5-10(13)6-18(2)8-13/h10,14H,3-8H2,1-2H3,(H,15,19)/t10-,13-/m1/s1
• InChIKey: KENGTNIOKLEWHM-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7792845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.190987
• LogD (pH = 7.4): -5.1607985
• Log P: -1.5605553
• 摩尔折射率: 76.9097 cm^3
• 极化性: 29.197256 Å^3
• 极化表面积: 92.52 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: 7
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.67
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5