3-amino-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 234085
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: N1(C(=O)NC2(C1=O)CCC(CC2)C)N
• Canonical SMILES: CC1CCC2(CC1)NC(=O)N(C2=O)N
• InChI: InChI=1S/C9H15N3O2/c1-6-2-4-9(5-3-6)7(13)12(10)8(14)11-9/h6H,2-5,10H2,1H3,(H,11,14)
• InChIKey: KETSTGCVAFKZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16252-93-0
• MDL Number: MFCD05262720
• PubChem SID: 164289995
• PubChem CID: 3598237

CALCULATED PROPERTIES

• Acid pKa: 11.370497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5675119
• LogD (pH = 7.4): 0.5676918
• Log P: 0.5677406
• Molar Refractivity: 51.1328 cm^3
• Polarizability: 19.747599 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%