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

• ChemBase编号: 565034
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C1CN(C(=O)C1)Cc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C19H23N5O3/c1-23(12-16-21-18(27-22-16)14-5-2-6-14)19(26)15-8-17(25)24(11-15)10-13-4-3-7-20-9-13/h3-4,7,9,14-15H,2,5-6,8,10-12H2,1H3
• InChIKey: KACQKHSGKABOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-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): 0.5406914
• LogD (pH = 7.4): 0.6125129
• Log P: 0.6135298
• 摩尔折射率: 98.4921 cm^3
• 极化性: 37.175884 Å^3
• 极化表面积: 92.43 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: 0
• Log P: -0.69
• LOG S: -1.31
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6