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

• ChemBase ID: 475470
• Molecular Formular: C15H15FN2O5S
• Molecular Mass: 354.3534032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2874637
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5562378
• LogD (pH = 7.4): -0.88332355
• Log P: -0.54954314
• Molar Refractivity: 85.3905 cm^3
• Polarizability: 32.27628 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -2.98
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 2