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

• ChemBase ID: 432285
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: C12C(=O)N(CCN1CCN(C(=O)C(=O)c1c(NC(=O)CC)cccc1)C2)C
• Canonical SMILES: CCC(=O)Nc1ccccc1C(=O)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C19H24N4O4/c1-3-16(24)20-14-7-5-4-6-13(14)17(25)19(27)23-11-10-22-9-8-21(2)18(26)15(22)12-23/h4-7,15H,3,8-12H2,1-2H3,(H,20,24)
• InChIKey: YEKBACKQTLQOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7091089
• LogD (pH = 7.4): 0.7248796
• Log P: 0.725087
• Molar Refractivity: 100.8878 cm^3
• Polarizability: 38.050102 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.92
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4