8-fluoro-2-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]quinolin-4-ol

• ChemBase编号: 550345
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c12nc(cc(c1cccc2F)O)CN(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C17H21FN2O2/c1-20(10-17(11-21)6-3-7-17)9-12-8-15(22)13-4-2-5-14(18)16(13)19-12/h2,4-5,8,21H,3,6-7,9-11H2,1H3,(H,19,22)
• InChIKey: GVGHKJVHLWSEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]quinolin-4-ol
• 别名: 8-fluoro-2-{[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.991177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47443077
• LogD (pH = 7.4): 2.0288181
• Log P: 2.3152814
• 摩尔折射率: 82.9129 cm^3
• 极化性: 33.344784 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.64
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5