2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 309105
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: N12C(C(=O)N(CC1=O)C)CNCC2
• Canonical SMILES: CN1CC(=O)N2C(C1=O)CNCC2
• InChI: InChI=1S/C8H13N3O2/c1-10-5-7(12)11-3-2-9-4-6(11)8(10)13/h6,9H,2-5H2,1H3
• InChIKey: WKWGCEBRIXQAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-methyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

Database IDs

• CAS Number: 1009597-84-5
• MDL Number: MFCD18381900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.659602
• LogD (pH = 7.4): -2.2537265
• Log P: -2.0871863
• Molar Refractivity: 45.9011 cm^3
• Polarizability: 18.015432 Å^3
• Polar Surface Area: 52.65 Å^2