2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 781225
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(=O)cccc1)CC(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-18(15-22-11-5-4-8-19(22)24)20-10-13-21-12-9-17(14-21)16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-15H2,(H,20,23)
• InChIKey: XVAOJTXWRMYEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-oxopyridin-1-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(2-oxopyridin-1(2H)-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.568661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8378
• LogD (pH = 7.4): -0.09115243
• Log P: 1.0584735
• 摩尔折射率: 95.8722 cm^3
• 极化性: 36.19326 Å^3
• 极化表面积: 52.65 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: 0.67
• LOG S: -2.15
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6