3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 816754
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(nc(cc1O)CNC1C(=O)NCC1)c(cc(c2)C)C
• Canonical SMILES: O=C1NCCC1NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C16H19N3O2/c1-9-5-10(2)15-12(6-9)14(20)7-11(19-15)8-18-13-3-4-17-16(13)21/h5-7,13,18H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: URCWQUBHWLQEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.539392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.058080677
• LogD (pH = 7.4): 1.3627939
• Log P: 1.4891065
• 摩尔折射率: 80.2136 cm^3
• 极化性: 32.287045 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 0.66
• LOG S: -1.84
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3