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

• ChemBase编号: 330254
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CNC(=O)C1CN(C(=O)C1)Cc1cnccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N5O3/c25-17-8-15(12-24(17)11-13-4-3-7-20-9-13)18(26)21-10-16-22-19(27-23-16)14-5-1-2-6-14/h3-4,7,9,14-15H,1-2,5-6,8,10-12H2,(H,21,26)
• InChIKey: WUKWBKLKYRXWKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.566195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7253437
• LogD (pH = 7.4): 0.7971625
• Log P: 0.79818213
• 摩尔折射率: 98.1964 cm^3
• 极化性: 37.1759 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -1.54
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6