6-fluoro-2-[({1-oxaspiro[4.4]nonan-3-yl}amino)methyl]quinolin-4-ol

• ChemBase编号: 438613
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c12c(nc(cc1O)CNC1CC3(OC1)CCCC3)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H21FN2O2/c19-12-3-4-16-15(7-12)17(22)8-13(21-16)10-20-14-9-18(23-11-14)5-1-2-6-18/h3-4,7-8,14,20H,1-2,5-6,9-11H2,(H,21,22)
• InChIKey: VQELIULWXLZOBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[({1-oxaspiro[4.4]nonan-3-yl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({1-oxaspiro[4.4]nonan-3-ylamino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-[(1-oxaspiro[4.4]non-3-ylamino)methyl]quinolin-4-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.004083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60468924
• LogD (pH = 7.4): 2.2821946
• Log P: 2.7895548
• 摩尔折射率: 84.8153 cm^3
• 极化性: 34.524532 Å^3
• 极化表面积: 54.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.21
• 极化表面积: 54.38 Å^2