1,3-diazaspiro[4.5]decane-2,4,8-trione

• ChemBase ID: 243699
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: N1C(=O)NC2(C1=O)CCC(=O)CC2
• Canonical SMILES: O=C1CCC2(CC1)NC(=O)NC2=O
• InChI: InChI=1S/C8H10N2O3/c11-5-1-3-8(4-2-5)6(12)9-7(13)10-8/h1-4H2,(H2,9,10,12,13)
• InChIKey: IVSBWJVHDCWNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazaspiro[4.5]decane-2,4,8-trione
• IUPAC Traditional name: 1,3-diazaspiro[4.5]decane-2,4,8-trione
• Synonyms: 1,3-diazaspiro[4.5]decane-2,4,8-trione

Database IDs

• MDL Number: MFCD20729251
• PubChem SID: 164299609
• PubChem CID: 66728930

CALCULATED PROPERTIES

• Acid pKa: 10.17022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6020297
• LogD (pH = 7.4): -0.60274863
• Log P: -0.6020205
• Molar Refractivity: 42.7415 cm^3
• Polarizability: 16.63668 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -2.189

Product Information

• Purity: 95%