1-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 352203
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H20N4O3/c1-20-14-5-3-2-4-12(14)10-13(17(20)24)18(25)22-9-8-21-7-6-19-16(23)15(21)11-22/h2-5,10,15H,6-9,11H2,1H3,(H,19,23)
• InChIKey: VZGSBJPZWMAEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-methyl-3-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}quinolin-2-one
• Synonyms: 8-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61995775
• LogD (pH = 7.4): -0.53014594
• Log P: -0.5288713
• Molar Refractivity: 92.7149 cm^3
• Polarizability: 35.234917 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.75
• LOG S: -2.35
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 1