2-amino-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 309158
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: N1C(=NC2(C1=O)CCNCC2)N
• Canonical SMILES: O=C1NC(=NC21CCNCC2)N
• InChI: InChI=1S/C7H12N4O/c8-6-10-5(12)7(11-6)1-3-9-4-2-7/h9H,1-4H2,(H3,8,10,11,12)
• InChIKey: TXVFSPSHCYEXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-1,3,8-triazaspiro[4.5]dec-1-en-4-one

Database IDs

• CAS Number: 1227465-71-5
• MDL Number: MFCD14702882

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.1193705
• LogD (pH = 7.4): -3.951089
• Log P: -1.508487
• Molar Refractivity: 43.4215 cm^3
• Polarizability: 16.808258 Å^3
• Polar Surface Area: 79.51 Å^2