(2R)-2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)formamido]-3-methylbutanamide

• ChemBase ID: 621743
• Molecular Formular: C15H16FN3O3
• Molecular Mass: 305.3042432
• Monoisotopic Mass: 305.11756961
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)N[C@@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@H](C(=O)N)NC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)C
• InChI: InChI=1S/C15H16FN3O3/c1-7(2)12(14(17)21)19-15(22)10-6-11(20)8-4-3-5-9(16)13(8)18-10/h3-7,12H,1-2H3,(H2,17,21)(H,18,20)(H,19,22)/t12-/m1/s1
• InChIKey: KHNPFXMEJPBSPM-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)formamido]-3-methylbutanamide
• IUPAC Traditional name: (2R)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)formamido]-3-methylbutanamide
• Synonyms: N-[(1R)-1-(aminocarbonyl)-2-methylpropyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3189883
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2580687
• LogD (pH = 7.4): 0.94618237
• Log P: 1.264292
• Molar Refractivity: 80.6556 cm^3
• Polarizability: 29.299036 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.57
• LOG S: -2.77
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 4