6-fluoro-2-({[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 780763
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: c12c(nc(cc1O)CN[C@@H]([C@H](c1ccc(cc1)O)O)C)ccc(c2)F
• Canonical SMILES: Oc1ccc(cc1)[C@@H]([C@H](NCc1cc(O)c2c(n1)ccc(c2)F)C)O
• InChI: InChI=1S/C19H19FN2O3/c1-11(19(25)12-2-5-15(23)6-3-12)21-10-14-9-18(24)16-8-13(20)4-7-17(16)22-14/h2-9,11,19,21,23,25H,10H2,1H3,(H,22,24)/t11-,19-/m1/s1
• InChIKey: FYNMJMXTOABHEG-NSPYISDASA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.373501
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.5028425
• LogD (pH = 7.4): 2.201779
• Log P: 2.5617275
• 摩尔折射率: 91.8772 cm^3
• 极化性: 36.89475 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.74
• LOG S: -2.45
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5