6-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]quinolin-4-ol

• ChemBase编号: 653889
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: c12c(nc(cc1O)CN1CC(CC1)OC)ccc(c2)F
• Canonical SMILES: COC1CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H17FN2O2/c1-20-12-4-5-18(9-12)8-11-7-15(19)13-6-10(16)2-3-14(13)17-11/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,19)
• InChIKey: FOBNWYVEYJPPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.95393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34347668
• LogD (pH = 7.4): 1.7267561
• Log P: 1.8941321
• 摩尔折射率: 73.8072 cm^3
• 极化性: 29.72948 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 1.62
• LOG S: -1.59
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3