6-fluoro-2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}quinolin-4-ol

• ChemBase编号: 398532
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c12c(nc(cc1O)CN1CC3(CCC1)CCOCC3)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C19H23FN2O2/c20-14-2-3-17-16(10-14)18(23)11-15(21-17)12-22-7-1-4-19(13-22)5-8-24-9-6-19/h2-3,10-11H,1,4-9,12-13H2,(H,21,23)
• InChIKey: YUHQKQCWXMLVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}quinolin-4-ol
• 别名: 6-fluoro-2-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.005714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5406634
• LogD (pH = 7.4): 2.238915
• Log P: 2.7637293
• 摩尔折射率: 90.7581 cm^3
• 极化性: 36.365913 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.15
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2