8-[4-(4-fluorophenyl)-4-oxobutyl]-1-(2H5)phenyl-1,3,8-triazaspiro[4.5]decan-4-one

• ChemBase ID: 177850
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
• InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-(^2H₅)phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC Traditional name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-(^2H₅)phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• Synonyms: 8-[4-(4-Fluprophenyl)-4-oxobutyl]-1-(phenyl-d4)-1,3,8-triazaspiro[4,5]decan-4-one; 4-(Phenyl-d4)-8-[3-(4-fluorobenzoyl)propyl]-1-oxo-2,4,8-triazaspiro[4,5]decane; Spiropitan-d4; Spiroperidol-d4; Spiroperidone-d4; Spiperone-d4

Database IDs

• PubChem SID: 164233760
• PubChem CID: 57369410

CALCULATED PROPERTIES

• Acid pKa: 11.826513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36356434
• LogD (pH = 7.4): 2.1359234
• Log P: 3.070134
• Molar Refractivity: 111.194 cm^3
• Polarizability: 42.32505 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S682002

Antipsychotic.

REFERENCES

• Chivers, J., et al.: Br. J. Pharmacol., 90, 467 (1987)
• Lever, J.R., et al.: Life Sci., 46, 1967 (1987)