2-butyl-1,3-diazaspiro[4.4]non-2-en-4-one hydrochloride

• ChemBase ID: 163303
• Molecular Formular: C11H19ClN2O
• Molecular Mass: 230.73436
• Monoisotopic Mass: 230.11859092
• SMILES: Cl.N1C(=NC(=O)C21CCCC2)CCCC
• Canonical SMILES: CCCCC1=NC(=O)C2(N1)CCCC2.Cl
• InChI: InChI=1S/C11H18N2O.ClH/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11;/h2-8H2,1H3,(H,12,13,14);1H
• InChIKey: WWRHZLCKSVQRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1,3-diazaspiro[4.4]non-2-en-4-one hydrochloride
• IUPAC Traditional name: 2-butyl-1,3-diazaspiro[4.4]non-2-en-4-one hydrochloride
• Synonyms: 2-n-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one Monohydrochloride; 2-Butyl-1,3-diazaspiro[4.4]non-1-ene-4-one Hydrochloride; 2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one Hydrochloride

Database IDs

• CAS Number: 151257-01-1
• PubChem SID: 162257438
• PubChem CID: 10176995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7274613
• LogD (pH = 7.4): 1.7275048
• Log P: 1.7275054
• Molar Refractivity: 54.5084 cm^3
• Polarizability: 21.4686 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - B691030

2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one is an intermediate of Irbesartan (Avapro) (I751000).

REFERENCES

• Gillis, J., et al.: Drugs, 54, 885 (1997)
• Chando, T., et al.: Drug Metab. Disps., 26, 408 (1997)
• Hines, J., et al.: Eur. J. Pharmacol., 384, 81 (1997)