2-ethyl-8-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 519410
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C20H22FN3O3/c1-2-23-12-20(11-18(23)26)5-7-24(8-6-20)19(27)15-10-17(25)22-16-4-3-13(21)9-14(15)16/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,22,25)
• InChIKey: IXNDWZYBYDPAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-ethyl-8-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 4-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-6-fluoro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6681227
• LogD (pH = 7.4): 0.66812336
• Log P: 0.6681236
• Molar Refractivity: 100.4201 cm^3
• Polarizability: 37.08466 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.1
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2