8-acetyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 115654
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: N1C(=O)NC2(C1=O)CCN(C(=O)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C9H13N3O3/c1-6(13)12-4-2-9(3-5-12)7(14)10-8(15)11-9/h2-5H2,1H3,(H2,10,11,14,15)
• InChIKey: JWWJTVOLGNBKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-acetyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-Acetyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

Database IDs

• MDL Number: MFCD11518881
• PubChem SID: 162101353
• PubChem CID: 30545070

CALCULATED PROPERTIES

• Acid pKa: 10.17578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9683826
• LogD (pH = 7.4): -1.9690918
• Log P: -1.9683728
• Molar Refractivity: 50.8082 cm^3
• Polarizability: 19.61928 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.145

Product Information

• Purity: 95+%