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

• ChemBase ID: 131975
• Molecular Formular: C32H34ClFN4O2S
• Molecular Mass: 593.1543632
• Monoisotopic Mass: 592.20750325
• SMILES: c1ccc(cc1)N1CN(C(=O)C21CCN(CC2)CCCC(=O)c1ccc(cc1)F)CCc1ccc(cc1)N=C=S.Cl
• Canonical SMILES: S=C=Nc1ccc(cc1)CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1.Cl
• InChI: InChI=1S/C32H33FN4O2S.ClH/c33-27-12-10-26(11-13-27)30(38)7-4-19-35-21-17-32(18-22-35)31(39)36(24-37(32)29-5-2-1-3-6-29)20-16-25-8-14-28(15-9-25)34-23-40;/h1-3,5-6,8-15H,4,7,16-22,24H2;1H
• InChIKey: MHDTWYNWOBNGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 135261-88-0
• MDL Number: MFCD00153849
• PubChem SID: 24897486; 162226252
• PubChem CID: 16219721

CALCULATED PROPERTIES

• Acid pKa: 16.396536
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6546342
• LogD (pH = 7.4): 5.428288
• Log P: 6.3287697
• Molar Refractivity: 162.5212 cm^3
• Polarizability: 61.27046 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: aqueous base: unstable; DMSO: soluble; ethanol: soluble
• Apperance: light tan

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - N140

Biochem/physiol Actions
Selective irreversible D2 dopamine receptor antagonist.