N-(2-chlorophenyl)-2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide

• ChemBase ID: 748325
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: C12C(=O)N(CCN1CCN(C(=O)C(=O)Nc1c(Cl)cccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-19-6-7-20-8-9-21(10-13(20)15(19)23)16(24)14(22)18-12-5-3-2-4-11(12)17/h2-5,13H,6-10H2,1H3,(H,18,22)
• InChIKey: JUGPOCNHUZHGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide
• Synonyms: N-(2-chlorophenyl)-2-(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.487085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38101885
• LogD (pH = 7.4): 0.4200846
• Log P: 0.42094827
• Molar Refractivity: 90.6629 cm^3
• Polarizability: 34.39248 Å^3
• Polar Surface Area: 72.96 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: 2.27
• LOG S: -3.7
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2