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

• ChemBase编号: 316184
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)CN1CC(CC1=O)c1ccccc1)CC
• InChI: InChI=1S/C22H28N4O2/c1-3-25(4-2)22-18(11-8-12-23-22)14-24-20(27)16-26-15-19(13-21(26)28)17-9-6-5-7-10-17/h5-12,19H,3-4,13-16H2,1-2H3,(H,24,27)
• InChIKey: GBGQKBPSJFVWHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.293164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2586242
• LogD (pH = 7.4): 1.9357595
• Log P: 1.9604783
• 摩尔折射率: 111.2197 cm^3
• 极化性: 42.103172 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.63
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5