(3S,4S)-1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 595786
• 分子式: C16H17FN2O4
• 平均质量: 320.3155832
• 单一同位素质量: 320.11723525
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H17FN2O4/c1-16(23)4-5-19(8-13(16)20)15(22)11-7-18-12-3-2-9(17)6-10(12)14(11)21/h2-3,6-7,13,20,23H,4-5,8H2,1H3,(H,18,21)/t13-,16-/m0/s1
• InChIKey: PGFLVLLBIMQBIN-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(6-fluoro-4-hydroxyquinolin-3-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.857502
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8261709
• LogD (pH = 7.4): 0.811802
• Log P: 0.8263711
• 摩尔折射率: 80.508 cm^3
• 极化性: 31.659267 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.86
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 1