2-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]-6-fluoroquinolin-4-ol

• ChemBase编号: 515902
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c12c(nc(cc1O)CNC1CC3(OCC1)CCOCC3)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H23FN2O3/c20-13-1-2-17-16(9-13)18(23)10-15(22-17)12-21-14-3-6-25-19(11-14)4-7-24-8-5-19/h1-2,9-10,14,21H,3-8,11-12H2,(H,22,23)
• InChIKey: OHNCBHJEKIQSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({1,9-dioxaspiro[5.5]undecan-4-ylamino}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-[(1,9-dioxaspiro[5.5]undec-4-ylamino)methyl]-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.961252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3146788
• LogD (pH = 7.4): 0.37126535
• Log P: 1.300901
• 摩尔折射率: 91.743 cm^3
• 极化性: 37.064533 Å^3
• 极化表面积: 63.61 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.72
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 3