8-fluoro-2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 639635
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: c12nc(cc(c1cccc2F)O)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H17FN2O2/c16-13-5-1-4-12-14(20)7-10(17-15(12)13)8-18-6-2-3-11(18)9-19/h1,4-5,7,11,19H,2-3,6,8-9H2,(H,17,20)/t11-/m0/s1
• InChIKey: CNSFEMBXZVJAOQ-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.975129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34576735
• LogD (pH = 7.4): 1.6396126
• Log P: 1.7683682
• 摩尔折射率: 73.7006 cm^3
• 极化性: 29.66346 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 2.33
• LOG S: -2.2
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3