8-fluoro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 475470
• 分子式: C15H15FN2O5S
• 平均质量: 354.3534032
• 单一同位素质量: 354.06857081
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2[nH]c3c(c(=O)c2)cccc3F)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)C
• InChI: InChI=1S/C15H15FN2O5S/c1-18(11-6-24(22,23)7-13(11)20)15(21)10-5-12(19)8-3-2-4-9(16)14(8)17-10/h2-5,11,13,20H,6-7H2,1H3,(H,17,19)/t11-,13-/m1/s1
• InChIKey: KLMXHIGUTXMILJ-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-4-oxo-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2874637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5562378
• LogD (pH = 7.4): -0.88332355
• Log P: -0.54954314
• 摩尔折射率: 85.3905 cm^3
• 极化性: 32.27628 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.98
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 2