6-fluoro-2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 759833
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: c12c(nc(cc1O)CN1C(CCO)CCC1)ccc(c2)F
• Canonical SMILES: OCCC1CCCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H19FN2O2/c17-11-3-4-15-14(8-11)16(21)9-12(18-15)10-19-6-1-2-13(19)5-7-20/h3-4,8-9,13,20H,1-2,5-7,10H2,(H,18,21)
• InChIKey: FHQOXMPJBJPAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.990411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27976352
• LogD (pH = 7.4): 1.384783
• Log P: 1.828328
• 摩尔折射率: 78.566 cm^3
• 极化性: 31.497631 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.85
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4