1-[2-(dimethylamino)ethyl]-N-[(6-methylquinolin-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 680788
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C(=O)NCc2c3c(nccc3)ccc2C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C20H26N4O2/c1-14-6-7-18-16(5-4-8-21-18)17(14)12-22-20(26)15-11-19(25)24(13-15)10-9-23(2)3/h4-8,15H,9-13H2,1-3H3,(H,22,26)
• InChIKey: ZSBIBHNIJHKBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(6-methylquinolin-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(6-methylquinolin-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(6-methyl-5-quinolinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.616873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0287032
• LogD (pH = 7.4): -0.2460764
• Log P: 0.85364586
• 摩尔折射率: 101.5536 cm^3
• 极化性: 40.336807 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.17
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6