7-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 515826
• Molecular Formular: C17H16FN3O4
• Molecular Mass: 345.3250432
• Monoisotopic Mass: 345.11248423
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C17H16FN3O4/c18-10-2-3-13-11(6-10)12(7-14(22)20-13)15(23)21-5-1-4-17(9-21)8-19-16(24)25-17/h2-3,6-7H,1,4-5,8-9H2,(H,19,24)(H,20,22)
• InChIKey: PLZMDNLMJDHYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 6-fluoro-4-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7303022
• LogD (pH = 7.4): 0.7302935
• Log P: 0.7303032
• Molar Refractivity: 87.2594 cm^3
• Polarizability: 32.34615 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.59
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 1