N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 559331
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CC(NC(=O)c2c3c(nc(c2)C)c(ccc3)C)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H27N3O2/c1-13-7-6-8-16-17(9-14(2)22-19(13)16)20(26)23-15-10-18(25)24(11-15)12-21(3,4)5/h6-9,15H,10-12H2,1-5H3,(H,23,26)
• InChIKey: CPDLCFBLRCUNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,8-dimethylquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.86

JChem

• 摩尔折射率: 101.8302 cm^3
• 极化性: 40.365658 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
• Acid pKa: 15.332262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7117789
• LogD (pH = 7.4): 2.715907
• Log P: 2.71596