3-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 735284
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H20N4O3/c23-15-6-3-9-22(15)12-7-10-21(11-8-12)18(25)16-17(24)20-14-5-2-1-4-13(14)19-16/h1-2,4-5,12H,3,6-11H2,(H,20,24)
• InChIKey: PZRCQSGYYDYTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1H-quinoxalin-2-one
• Synonyms: 3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]carbonyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30966082
• LogD (pH = 7.4): 0.3095584
• Log P: 0.30966237
• Molar Refractivity: 94.9827 cm^3
• Polarizability: 34.605484 Å^3
• Polar Surface Area: 82.08 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: -0.25
• LOG S: -2.78
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2