N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 549238
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC(C)(C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-13-6-7-18-15(8-13)9-17(14(2)22-18)20(26)23-16-10-19(25)24(11-16)12-21(3,4)5/h6-9,16H,10-12H2,1-5H3,(H,23,26)
• InChIKey: XBHFXMAHHJVEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.752212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7002907
• LogD (pH = 7.4): 2.715759
• Log P: 2.71596
• 摩尔折射率: 101.8302 cm^3
• 极化性: 40.36255 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.38
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4