2-[(2,2,3,3,4,4,4-2H7)butyl]-1,3-diazaspiro[4.4]non-1-en-4-one

• ChemBase ID: 163305
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: N1=C(NC(=O)C21CCCC2)CCCC
• Canonical SMILES: CCCCC1=NC2(C(=O)N1)CCCC2
• InChI: InChI=1S/C11H18N2O/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11/h2-8H2,1H3,(H,12,13,14)
• InChIKey: IWKWOYOVCXHXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,3,3,4,4,4-^2H₇)butyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• IUPAC Traditional name: 2-[(2,2,3,3,4,4,4-^2H₇)butyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• Synonyms: 2-Butyl-d7-1,3-diaza-spiro[4.4]non-1-en-4-one; 2-n-Butyl-d7-1,3-diazaspiro[4.4]non-1-en-4-one

Database IDs

• PubChem SID: 162257440
• PubChem CID: 71314378

CALCULATED PROPERTIES

• Acid pKa: 13.21761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0357492
• LogD (pH = 7.4): 2.06808
• Log P: 2.0685089
• Molar Refractivity: 54.7084 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: Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - B691033

A labelled intermediate of Irbesartan (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 (1999)