2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 309219
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: C1(=NC2(C(=O)N1)CCNCC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCNCC2)C
• InChI: InChI=1S/C9H16N4O/c1-13(2)8-11-7(14)9(12-8)3-5-10-6-4-9/h10H,3-6H2,1-2H3,(H,11,12,14)
• InChIKey: UDKDUQIRQMLNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227465-49-7
• MDL Number: MFCD16556118

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8781734
• LogD (pH = 7.4): -3.4248288
• Log P: -0.96890146
• Molar Refractivity: 53.4908 cm^3
• Polarizability: 20.470592 Å^3
• Polar Surface Area: 56.73 Å^2