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

• ChemBase编号: 816384
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CC(C(=O)NCc2c(cc(nc2)C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C19H22N4O2/c1-13-7-14(2)21-9-16(13)10-22-19(25)15-8-18(24)23(11-15)12-17-5-3-4-6-20-17/h3-7,9,15H,8,10-12H2,1-2H3,(H,22,25)
• InChIKey: ZDOMDPLSVHYRRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.080934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6328616
• LogD (pH = 7.4): 0.14517054
• Log P: 0.17931703
• 摩尔折射率: 93.9813 cm^3
• 极化性: 36.23181 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -0.4
• LOG S: -1.34
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5