N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 461934
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C20H24N4O2/c1-23(2)20-16(9-6-10-21-20)12-22-18(25)14-24-13-17(11-19(24)26)15-7-4-3-5-8-15/h3-10,17H,11-14H2,1-2H3,(H,22,25)
• InChIKey: KUGXHPHDFQMGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.209179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50091124
• LogD (pH = 7.4): 1.2183864
• Log P: 1.2468624
• 摩尔折射率: 101.7225 cm^3
• 极化性: 38.42122 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5