3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-6,7,8-trifluoro-1,4-dihydroquinolin-4-one

• ChemBase ID: 716499
• Molecular Formular: C18H19F3N2O4
• Molecular Mass: 384.3496696
• Monoisotopic Mass: 384.12969176
• SMILES: c1(c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCn1cc(C(=O)N2CC[C@@]([C@H](C2)O)(C)O)c(=O)c2c1c(F)c(F)c(c2)F
• InChI: InChI=1S/C18H19F3N2O4/c1-3-22-7-10(17(26)23-5-4-18(2,27)12(24)8-23)16(25)9-6-11(19)13(20)14(21)15(9)22/h6-7,12,24,27H,3-5,8H2,1-2H3/t12-,18+/m0/s1
• InChIKey: VNZVUGKBKVJOID-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-6,7,8-trifluoro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-6,7,8-trifluoroquinolin-4-one
• Synonyms: 3-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-1-ethyl-6,7,8-trifluoroquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70677
• LogD (pH = 7.4): 0.70676994
• Log P: 0.7067703
• Molar Refractivity: 91.8008 cm^3
• Polarizability: 33.693733 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.72
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2