1,4-diazaspiro[5.5]undecane-3,5-dione

• ChemBase ID: 250834
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: N1C(=O)C2(NCC1=O)CCCCC2
• Canonical SMILES: O=C1CNC2(C(=O)N1)CCCCC2
• InChI: InChI=1S/C9H14N2O2/c12-7-6-10-9(8(13)11-7)4-2-1-3-5-9/h10H,1-6H2,(H,11,12,13)
• InChIKey: ZQIMXZJALAYSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazaspiro[5.5]undecane-3,5-dione
• IUPAC Traditional name: 1,4-diazaspiro[5.5]undecane-3,5-dione
• Synonyms: 1,4-diazaspiro[5.5]undecane-3,5-dione

Database IDs

• CAS Number: 5699-91-2
• MDL Number: MFCD07688003
• PubChem SID: 164306744
• PubChem CID: 7131553

CALCULATED PROPERTIES

• Acid pKa: 11.435586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.123037234
• LogD (pH = 7.4): 0.19448502
• Log P: 0.19551723
• Molar Refractivity: 46.661 cm^3
• Polarizability: 18.687004 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%