methyl 4-({6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}amino)benzoate

• ChemBase ID: 766907
• Molecular Formular: C16H18N4O5
• Molecular Mass: 346.33792
• Monoisotopic Mass: 346.1277197
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)Nc1ccc(C(=O)OC)cc1)C2
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C16H18N4O5/c1-25-15(23)10-2-4-11(5-3-10)18-16(24)19-6-7-20-12(9-19)14(22)17-8-13(20)21/h2-5,12H,6-9H2,1H3,(H,17,22)(H,18,24)
• InChIKey: ORYIRBWJNCLLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 4-{6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carbonylamino}benzoate
• Synonyms: methyl 4-{[(6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.924499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78974575
• LogD (pH = 7.4): -0.7898594
• Log P: -0.78974426
• Molar Refractivity: 87.7274 cm^3
• Polarizability: 32.92537 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.15