7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 353456
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H23N3O4/c22-15-2-1-9-25-18(15)5-7-21(8-6-18)17(24)12-3-4-13-14(10-12)20-16(23)11-19-13/h3-4,10,15,19,22H,1-2,5-9,11H2,(H,20,23)
• InChIKey: FYPLGKOYRHIHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.835276
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.65652716
• LogD (pH = 7.4): -0.6565284
• Log P: -0.6565269
• Molar Refractivity: 95.2961 cm^3
• Polarizability: 34.94126 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.51
• LOG S: -2.59
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 1