4,7-diazaspiro[2.5]octane-5,8-dione

• ChemBase ID: 801336
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: C1CC21NC(=O)CNC2=O
• Canonical SMILES: O=C1CNC(=O)C2(N1)CC2
• InChI: InChI=1S/C6H8N2O2/c9-4-3-7-5(10)6(8-4)1-2-6/h1-3H2,(H,7,10)(H,8,9)
• InChIKey: RBBJGTYVUQPXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-diazaspiro[2.5]octane-5,8-dione
• IUPAC Traditional name: 4,7-diazaspiro[2.5]octane-5,8-dione
• Synonyms: 4,7-DIAZASPIRO[2.5]OCTANE-5,8-DIONE

CALCULATED PROPERTIES

• Acid pKa: 10.665548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5168574
• LogD (pH = 7.4): -1.5170635
• Log P: -1.5168548
• Molar Refractivity: 32.858 cm^3
• Polarizability: 12.846111 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%