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

• ChemBase编号: 131975
• 分子式: C32H34ClFN4O2S
• 平均质量: 593.1543632
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one hydrochloride
• IUPAC传统名: 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one hydrochloride
• 别名: NIPS hydrochloride; N-(p-Isothiocyanatophenethyl)spiperone hydrochloride

登记号

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

理论计算性质

• Acid pKa: 16.396536
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6546342
• LogD (pH = 7.4): 5.428288
• Log P: 6.3287697
• 摩尔折射率: 162.5212 cm^3
• 极化性: 61.27046 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: aqueous base: unstable; DMSO: soluble; ethanol: soluble
• 外观: light tan

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

详细说明

Sigma Aldrich - N140

Biochem/physiol Actions
Selective irreversible D2 dopamine receptor antagonist.