N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 822423
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C1(C(=O)N(Cc2nc(no2)CC(C)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13(2)7-16-21-17(27-22-16)12-23(3)19(26)15-8-18(25)24(11-15)10-14-5-4-6-20-9-14/h4-6,9,13,15H,7-8,10-12H2,1-3H3
• InChIKey: DYANNKONLDEQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78239495
• LogD (pH = 7.4): 0.85421646
• Log P: 0.8552334
• 摩尔折射率: 100.2684 cm^3
• 极化性: 37.89119 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -1.74
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7