1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 865485
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C(C(=O)N(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cc(C)nc2c1cccc2C)N(C)C
• InChI: InChI=1S/C19H23N3O2/c1-12-7-5-8-14-15(11-13(2)20-17(12)14)18(23)22-10-6-9-16(22)19(24)21(3)4/h5,7-8,11,16H,6,9-10H2,1-4H3
• InChIKey: MIYNDMUFPONKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: 1-[(2,8-dimethylquinolin-4-yl)carbonyl]-N,N-dimethylprolinamide

理论计算性质

JChem

• Acid pKa: 19.090143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8061625
• LogD (pH = 7.4): 1.8097847
• Log P: 1.809831
• 摩尔折射率: 93.4703 cm^3
• 极化性: 36.678123 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2