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

• ChemBase ID: 175267
• Molecular Formular: C31H33FN4O4
• Molecular Mass: 544.6165232
• Monoisotopic Mass: 544.24858378
• SMILES: c1(ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)N(CN2c1ccccc1)CCc1ccc(cc1)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(C2=O)CCc1ccc(cc1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C31H33FN4O4/c32-26-12-10-25(11-13-26)29(37)7-4-19-33-21-17-31(18-22-33)30(38)34(23-35(31)27-5-2-1-3-6-27)20-16-24-8-14-28(15-9-24)36(39)40/h1-3,5-6,8-15H,4,7,16-23H2
• InChIKey: VAROERVHUKRDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-nitrophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC Traditional name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-nitrophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• Synonyms: 8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-nitrophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one; N-(p-Nitrophenethyl)spiperone

Database IDs

• CAS Number: 136247-18-2
• PubChem SID: 164231177
• PubChem CID: 24799346

CALCULATED PROPERTIES

• Acid pKa: 16.396536
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5727947
• LogD (pH = 7.4): 4.346447
• Log P: 5.2469287
• Molar Refractivity: 152.783 cm^3
• Polarizability: 57.447857 Å^3
• Polar Surface Area: 89.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: Yellow Semi Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N496940

Analogue of Spiperone.

REFERENCES

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