N-(3,5-dimethylphenyl)-2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide

• ChemBase ID: 733797
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)C(=O)Nc1cc(cc(c1)C)C)C2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H22N4O4/c1-11-6-12(2)8-13(7-11)19-16(24)18(26)21-4-5-22-14(9-21)17(25)20(3)10-15(22)23/h6-8,14H,4-5,9-10H2,1-3H3,(H,19,24)
• InChIKey: PJANWSFRZTVJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-2-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide
• Synonyms: N-(3,5-dimethylphenyl)-2-(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.269897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.056506023
• LogD (pH = 7.4): -0.056560997
• Log P: -0.056505322
• Molar Refractivity: 95.6216 cm^3
• Polarizability: 35.71993 Å^3
• Polar Surface Area: 90.03 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: 1.81
• LOG S: -3.36
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2