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

• ChemBase编号: 445447
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CC(C(=O)NCc2c(nccc2)OCC)C1)Cc1ncccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-2-26-19-14(6-5-9-21-19)11-22-18(25)15-10-17(24)23(12-15)13-16-7-3-4-8-20-16/h3-9,15H,2,10-13H2,1H3,(H,22,25)
• InChIKey: MOXJAENDJYSCSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.880831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30982223
• LogD (pH = 7.4): 0.32788444
• Log P: 0.3281197
• 摩尔折射率: 95.8739 cm^3
• 极化性: 37.08118 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.63
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7