N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 752565
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)N(Cc2ncc(cc2)CC)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-15-6-7-18(22-11-15)14-23(2)20(26)17-9-19(25)24(13-17)12-16-5-4-8-21-10-16/h4-8,10-11,17H,3,9,12-14H2,1-2H3
• InChIKey: XABWKJHZNXPBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(5-ethyl-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): 0.5950508
• LogD (pH = 7.4): 0.71452844
• Log P: 0.7161916
• 摩尔折射率: 98.8875 cm^3
• 极化性: 38.147472 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -1.75
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6