8-fluoro-3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 517975
• Molecular Formular: C20H23FN2O4
• Molecular Mass: 374.4060232
• Monoisotopic Mass: 374.16418545
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C20H23FN2O4/c1-26-16-6-3-11-27-20(16)7-9-23(10-8-20)19(25)14-12-22-17-13(18(14)24)4-2-5-15(17)21/h2,4-5,12,16H,3,6-11H2,1H3,(H,22,24)
• InChIKey: XVPLACPAWFETGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1H-quinolin-4-one
• Synonyms: 8-fluoro-3-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0717993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6128836
• LogD (pH = 7.4): 1.1721603
• Log P: 1.6238283
• Molar Refractivity: 99.5448 cm^3
• Polarizability: 37.20055 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.18
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 2