7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 230976
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: N1C(=O)NC2(C1=O)CC(CC(C2)C)(C)C
• Canonical SMILES: CC1CC(C)(C)CC2(C1)NC(=O)NC2=O
• InChI: InChI=1S/C11H18N2O2/c1-7-4-10(2,3)6-11(5-7)8(14)12-9(15)13-11/h7H,4-6H2,1-3H3,(H2,12,13,14,15)
• InChIKey: WEMSWZNPULDTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
• Synonyms: 7,7,9-Trimethyl-1,3-diaza-spiro[4.5]decane-2,4-dione

Database IDs

• CAS Number: 91216-38-5
• MDL Number: MFCD03953984
• PubChem SID: 164286886
• PubChem CID: 3408558

CALCULATED PROPERTIES

• Acid pKa: 10.192491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4512738
• LogD (pH = 7.4): 1.4505907
• Log P: 1.4512825
• Molar Refractivity: 55.6724 cm^3
• Polarizability: 21.975462 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%