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

• ChemBase编号: 635153
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CCN(C(=O)C1CN(C(=O)C1)Cc1cnccc1)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H23N5O3/c1-23(8-6-16-21-18(27-22-16)14-4-5-14)19(26)15-9-17(25)24(12-15)11-13-3-2-7-20-10-13/h2-3,7,10,14-15H,4-6,8-9,11-12H2,1H3
• InChIKey: JBFTXYVWGCOBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 0.3112325
• LogD (pH = 7.4): 0.38305405
• Log P: 0.38407093
• 摩尔折射率: 98.5905 cm^3
• 极化性: 37.176735 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: -1.47
• LOG S: -0.65
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7