2-methyl-8-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 829758
• Molecular Formular: C12H18N6O2
• Molecular Mass: 278.31032
• Monoisotopic Mass: 278.14912385
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Cn1ncnc1)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Cn1cncn1
• InChI: InChI=1S/C12H18N6O2/c1-15-2-3-16-4-5-17(6-10(16)12(15)20)11(19)7-18-9-13-8-14-18/h8-10H,2-7H2,1H3
• InChIKey: DIUFUUOWNWAOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 2-methyl-8-[2-(1,2,4-triazol-1-yl)acetyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 2-methyl-8-(1H-1,2,4-triazol-1-ylacetyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 0.06
• LOG S: -2.59
• Polar Surface Area: 74.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.72278
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2681968
• LogD (pH = 7.4): -2.1626034
• Log P: -2.1610773
• Molar Refractivity: 83.3623 cm^3
• Polarizability: 27.250261 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2