octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 309102
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: C12C(=O)NCCN1CCNC2
• Canonical SMILES: O=C1NCCN2C1CNCC2
• InChI: InChI=1S/C7H13N3O/c11-7-6-5-8-1-3-10(6)4-2-9-7/h6,8H,1-5H2,(H,9,11)
• InChIKey: UUUPNGVYOIXAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: octahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

Database IDs

• CAS Number: 929047-73-4
• MDL Number: MFCD18447654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.200271
• LogD (pH = 7.4): -2.5167928
• Log P: -1.4106108
• Molar Refractivity: 41.3233 cm^3
• Polarizability: 16.438877 Å^3
• Polar Surface Area: 44.37 Å^2