methyl 4-oxo-4-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}butanoate

• ChemBase ID: 397420
• Molecular Formular: C12H19N3O4
• Molecular Mass: 269.29696
• Monoisotopic Mass: 269.1375561
• SMILES: C12CN(C(=O)CCC(=O)OC)CCN1CCNC2=O
• Canonical SMILES: COC(=O)CCC(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C12H19N3O4/c1-19-11(17)3-2-10(16)15-7-6-14-5-4-13-12(18)9(14)8-15/h9H,2-8H2,1H3,(H,13,18)
• InChIKey: LUAHQZLXOAACPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}butanoate
• IUPAC Traditional name: methyl 4-oxo-4-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}butanoate
• Synonyms: methyl 4-oxo-4-(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9231774
• LogD (pH = 7.4): -1.8312203
• Log P: -1.8299117
• Molar Refractivity: 66.5516 cm^3
• Polarizability: 26.19563 Å^3
• Polar Surface Area: 78.95 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: -0.09
• LOG S: -2.39
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4