8-fluoro-2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}quinolin-4-ol

• ChemBase编号: 822348
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c12nc(cc(c1cccc2F)O)CN1CC2(OCC1)CCCC2
• Canonical SMILES: Fc1cccc2c1nc(CN1CCOC3(C1)CCCC3)cc2O
• InChI: InChI=1S/C18H21FN2O2/c19-15-5-3-4-14-16(22)10-13(20-17(14)15)11-21-8-9-23-18(12-21)6-1-2-7-18/h3-5,10H,1-2,6-9,11-12H2,(H,20,22)
• InChIKey: NQSWJYCPTCWEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}quinolin-4-ol
• 别名: 8-fluoro-2-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.966321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6127284
• LogD (pH = 7.4): 3.0416853
• Log P: 3.0528758
• 摩尔折射率: 85.5744 cm^3
• 极化性: 34.53068 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: 3.02
• LOG S: -3.08
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2