8-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 446836
• Molecular Formular: C19H20FN3O4
• Molecular Mass: 373.3782032
• Monoisotopic Mass: 373.14378436
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H20FN3O4/c1-22-11-19(27-18(22)26)5-2-7-23(8-6-19)17(25)14-10-16(24)21-15-4-3-12(20)9-13(14)15/h3-4,9-10H,2,5-8,11H2,1H3,(H,21,24)
• InChIKey: XTCKZTRNLYXTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(6-fluoro-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0139381
• LogD (pH = 7.4): 1.0139388
• Log P: 1.013939
• Molar Refractivity: 97.0215 cm^3
• Polarizability: 35.993183 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.96
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 1