6-fluoro-2-[({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 427128
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c12c(nc(cc1O)CNCC1CN(CC1)CCOC)ccc(c2)F
• Canonical SMILES: COCCN1CCC(C1)CNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H24FN3O2/c1-24-7-6-22-5-4-13(12-22)10-20-11-15-9-18(23)16-8-14(19)2-3-17(16)21-15/h2-3,8-9,13,20H,4-7,10-12H2,1H3,(H,21,23)
• InChIKey: ITMGWOOTIWNZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-[({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.562645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1378582
• LogD (pH = 7.4): -0.38012564
• Log P: 0.8779915
• 摩尔折射率: 91.5152 cm^3
• 极化性: 36.779987 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.33
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 7