6-fluoro-2-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 720337
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: c12c(nc(cc1O)CN[C@@H]1c3c(C[C@@H]1O)cccc3)ccc(c2)F
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NCc1cc(O)c3c(n1)ccc(c3)F)cccc2
• InChI: InChI=1S/C19H17FN2O2/c20-12-5-6-16-15(8-12)17(23)9-13(22-16)10-21-19-14-4-2-1-3-11(14)7-18(19)24/h1-6,8-9,18-19,21,24H,7,10H2,(H,22,23)/t18-,19+/m0/s1
• InChIKey: VKTRDSSTCBMGQQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.962028
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0751836
• LogD (pH = 7.4): 2.567389
• Log P: 2.8036516
• 摩尔折射率: 88.4573 cm^3
• 极化性: 35.484455 Å^3
• 极化表面积: 65.38 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: 3
• Log P: 2.99
• LOG S: -3.11
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3