8-methyl-6,9-dioxo-N-(trimethyl-1H-pyrazol-4-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 387253
• Molecular Formular: C15H22N6O3
• Molecular Mass: 334.37358
• Monoisotopic Mass: 334.17533859
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)Nc1c(n(nc1C)C)C)C2
• Canonical SMILES: CN1CC(=O)N2C(C1=O)CN(CC2)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N6O3/c1-9-13(10(2)19(4)17-9)16-15(24)20-5-6-21-11(7-20)14(23)18(3)8-12(21)22/h11H,5-8H2,1-4H3,(H,16,24)
• InChIKey: ZXGRHBCQQUKMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-6,9-dioxo-N-(trimethyl-1H-pyrazol-4-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: 8-methyl-6,9-dioxo-N-(trimethylpyrazol-4-yl)-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: 8-methyl-6,9-dioxo-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)octahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.300005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8114889
• LogD (pH = 7.4): -1.8108149
• Log P: -1.8107536
• Molar Refractivity: 99.2434 cm^3
• Polarizability: 32.425495 Å^3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.7
• LOG S: -1.5
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 1