ethyl 2-({8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}amino)benzoate

• ChemBase ID: 566900
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1c(C(=O)OCC)cccc1)C2)C
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C18H24N4O4/c1-3-26-17(24)13-6-4-5-7-14(13)19-18(25)22-11-10-21-9-8-20(2)16(23)15(21)12-22/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)
• InChIKey: TUFURHFPLDPJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}amino)benzoate
• IUPAC Traditional name: ethyl 2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonylamino}benzoate
• Synonyms: ethyl 2-{[(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.799308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2365454
• LogD (pH = 7.4): 1.3394909
• Log P: 1.3409915
• Molar Refractivity: 97.6916 cm^3
• Polarizability: 36.82603 Å^3
• Polar Surface Area: 82.19 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: 2.36
• LOG S: -3.85
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4