2-methyl-1,3,7-triazaspiro[4.5]dec-1-en-4-one hydrochloride

• ChemBase ID: 87310
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: Cl.N1=C(NC(=O)C21CNCCC2)C
• Canonical SMILES: CC1=NC2(C(=O)N1)CCCNC2.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-10-7(12)8(11-6)3-2-4-9-5-8;/h9H,2-5H2,1H3,(H,10,11,12);1H
• InChIKey: KZPDXOKBRNNZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3,7-triazaspiro[4.5]dec-1-en-4-one hydrochloride
• IUPAC Traditional name: 2-methyl-1,3,7-triazaspiro[4.5]dec-1-en-4-one hydrochloride
• Synonyms: 2-Methyl-1,3,7-triazospiro[4.5]dec-1-en-4-one hydrochloride

Database IDs

• PubChem SID: 162104476
• PubChem CID: 44119207

CALCULATED PROPERTIES

• Acid pKa: 13.233561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.743414
• LogD (pH = 7.4): -2.1830757
• Log P: -0.7747052
• Molar Refractivity: 44.4019 cm^3
• Polarizability: 17.485655 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant