1,3,7-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 281542
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: N1C(=O)NC2(C1=O)CNCCC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CCCNC2
• InChI: InChI=1S/C7H11N3O2/c11-5-7(10-6(12)9-5)2-1-3-8-4-7/h8H,1-4H2,(H2,9,10,11,12)
• InChIKey: PLFDWSDBRBNQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1,3,7-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1,3,7-triazaspiro[4.5]decane-2,4-dione

Database IDs

• MDL Number: MFCD07776799
• PubChem SID: 180667073
• PubChem CID: 12652263

CALCULATED PROPERTIES

• Acid pKa: 9.989439
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.23358
• LogD (pH = 7.4): -2.9156673
• Log P: -1.5634964
• Molar Refractivity: 41.0215 cm^3
• Polarizability: 16.191713 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.53

Product Information

• Purity: 95%