(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,6-dimethoxypyridin-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 394783
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1c(onc1C1CC1)[C@H]1N(C(=O)Nc2c(nc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(n1)OC)NC(=O)N1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C17H21N5O4/c1-24-13-8-7-11(15(19-13)25-2)18-17(23)22-9-3-4-12(22)16-20-14(21-26-16)10-5-6-10/h7-8,10,12H,3-6,9H2,1-2H3,(H,18,23)/t12-/m0/s1
• InChIKey: XJQFULBRGGMGIB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,6-dimethoxypyridin-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,6-dimethoxypyridin-3-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,6-dimethoxypyridin-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.250996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.620444
• LogD (pH = 7.4): 2.6203957
• Log P: 2.6204548
• 摩尔折射率: 94.6532 cm^3
• 极化性: 34.834236 Å^3
• 极化表面积: 102.61 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: 1
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 5