3-{4-[2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl}-1λ6,2-benzothiazole-1,1-dione hydrochloride

• ChemBase编号: 179641
• 分子式: C21H22Cl2N4O3S
• 平均质量: 481.39538
• 单一同位素质量: 480.07896694
• SMILES: c1c2c(cc(c1Cl)CCN1CCN(CC1)C1=NS(=O)(=O)c3c1cccc3)CC(=O)N2.Cl
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)Cl)CCN1CCN(CC1)C1=NS(=O)(=O)c2c1cccc2.Cl
• InChI: InChI=1S/C21H21ClN4O3S.ClH/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)30(28,29)24-21;/h1-4,11,13H,5-10,12H2,(H,23,27);1H
• InChIKey: DXWJYEYNMAVTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl}-1λ^6,2-benzothiazole-1,1-dione hydrochloride
• IUPAC传统名: 3-{4-[2-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)ethyl]piperazin-1-yl}-1λ^6,2-benzothiazole-1,1-dione hydrochloride
• 别名: 6-Chloro-5-[2-[4-(1,1-dioxido-1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-1,3-dihydro-2H-indol-2-one Hydrochloride; Ziprasidone Sulfone Hydrochloride

登记号

• PubChem SID: 164235551
• PubChem CID: 71753022

理论计算性质

• Acid pKa: 13.181678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0673916
• LogD (pH = 7.4): 2.1677842
• Log P: 2.169227
• 摩尔折射率: 118.1922 cm^3
• 极化性: 44.846912 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Pale Purple Solid
• 熔点: 143-146°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - Z485010

A metabolite of Ziprasidone (Z485000).

参考文献

• Huang, M., et al.: Clin. Pharmacol. Ther., 54, 257 (1993)
• Prakash, C., et al.: Drug Metab. Dispos., 25, 206 (1993)
• Brosen, K., et al.: Eur. J. Clin. Pharmacol., 44, 349 (1993)