1-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 671011
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1=O)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17-8-4-10-22(17)14-5-3-9-21(12-14)19(26)13-23-16-7-2-1-6-15(16)20-11-18(23)25/h1-2,6-7,11,14H,3-5,8-10,12-13H2
• InChIKey: AVGUWSDMUJJJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}quinoxalin-2-one
• Synonyms: 1-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18212837
• LogD (pH = 7.4): 0.18213807
• Log P: 0.1821382
• Molar Refractivity: 97.6778 cm^3
• Polarizability: 36.4393 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.19
• LOG S: -3.26
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3