N-(2,4-dimethylphenyl)-3-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-3-oxopropanamide

• ChemBase ID: 664261
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)CC(=O)Nc1c(cc(cc1)C)C)C2
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C18H22N4O4/c1-11-3-4-13(12(2)7-11)20-15(23)8-16(24)21-5-6-22-14(10-21)18(26)19-9-17(22)25/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,19,26)(H,20,23)
• InChIKey: GRZAXEUSDDEVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-3-oxopropanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-{6,9-dioxo-hexahydropyrazino[1,2-a]piperazin-2-yl}-3-oxopropanamide
• Synonyms: N-(2,4-dimethylphenyl)-3-(6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.981698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34754837
• LogD (pH = 7.4): -0.34764796
• Log P: -0.34754708
• Molar Refractivity: 95.2741 cm^3
• Polarizability: 35.72081 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.36
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3