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

• ChemBase编号: 856567
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CC(C(=O)NCc2c(c(c(cn2)C)OC)C)C1)Cc1cnccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-13-8-22-17(14(2)19(13)27-3)10-23-20(26)16-7-18(25)24(12-16)11-15-5-4-6-21-9-15/h4-6,8-9,16H,7,10-12H2,1-3H3,(H,23,26)
• InChIKey: GDTRFETTWFSJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7984085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62360424
• LogD (pH = 7.4): 0.34493846
• Log P: 0.40369698
• 摩尔折射率: 100.8942 cm^3
• 极化性: 38.763847 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.79
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6