2,8-dimethyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 396460
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)CC(NC(=O)c2c3c(nc(c2)C)c(ccc3)C)C1)c1ccccc1
• Canonical SMILES: Cc1cc(C(=O)NC2CN(C(=O)C2)c2ccccc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21N3O2/c1-14-7-6-10-18-19(11-15(2)23-21(14)18)22(27)24-16-12-20(26)25(13-16)17-8-4-3-5-9-17/h3-11,16H,12-13H2,1-2H3,(H,24,27)
• InChIKey: MYOMXRYJISVREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.331868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7474337
• LogD (pH = 7.4): 2.7515616
• Log P: 2.7516146
• 摩尔折射率: 103.4655 cm^3
• 极化性: 40.746185 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3