1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 235661
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: N1C(=O)N(C2(C1=O)CCCCC2)C
• Canonical SMILES: CN1C(=O)NC(=O)C21CCCCC2
• InChI: InChI=1S/C9H14N2O2/c1-11-8(13)10-7(12)9(11)5-3-2-4-6-9/h2-6H2,1H3,(H,10,12,13)
• InChIKey: BVGOFWCNHZHTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878-46-6
• MDL Number: MFCD01731589
• PubChem SID: 164291571
• PubChem CID: 13423

CALCULATED PROPERTIES

• Acid pKa: 10.461025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8008686
• LogD (pH = 7.4): 0.8005004
• Log P: 0.8008733
• Molar Refractivity: 46.9968 cm^3
• Polarizability: 18.313353 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.986

Product Information

• Purity: 95%