N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 727652
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)N(Cc2nc(cc(c2)C)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-7-15(2)22-18(8-14)13-23(3)20(26)17-9-19(25)24(12-17)11-16-5-4-6-21-10-16/h4-8,10,17H,9,11-13H2,1-3H3
• InChIKey: FZBFECPOFZVYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.026451033
• LogD (pH = 7.4): 0.39495483
• Log P: 0.40299308
• 摩尔折射率: 98.878 cm^3
• 极化性: 38.070896 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.69
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5