N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-fluoro-4-hydroxyquinoline-3-carboxamide

• ChemBase ID: 741787
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)NCC)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C18H21FN4O3/c1-3-20-18(26)15-7-11(9-23(15)2)22-17(25)13-8-21-14-5-4-10(19)6-12(14)16(13)24/h4-6,8,11,15H,3,7,9H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)/t11-,15-/m0/s1
• InChIKey: PLIMJWGGYYKJIN-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-fluoro-4-hydroxyquinoline-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-fluoro-4-hydroxyquinoline-3-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-6-fluoro-4-hydroxyquinoline-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.920182
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.064853355
• LogD (pH = 7.4): 1.0245423
• Log P: 1.1246809
• Molar Refractivity: 94.0348 cm^3
• Polarizability: 36.80861 Å^3
• Polar Surface Area: 94.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: 1.76
• LOG S: -3.33
• Polar Surface Area: 94.56 Å^2