8-fluoro-2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)quinolin-4-ol

• ChemBase ID: 534470
• Molecular Formular: C15H17FN2O3
• Molecular Mass: 292.3054832
• Monoisotopic Mass: 292.12232063
• SMILES: c12nc(cc(c1cccc2F)O)CN([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H17FN2O3/c1-18(12-7-21-8-14(12)20)6-9-5-13(19)10-3-2-4-11(16)15(10)17-9/h2-5,12,14,20H,6-8H2,1H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: DKYNEECHAMEYIZ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20200598
• LogD (pH = 7.4): 1.1532017
• Log P: 1.2038374
• Molar Refractivity: 74.9043 cm^3
• Polarizability: 30.370764 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -1.62
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3