10-{4-[2-(2-hydroxyethoxy)ethyl](2H8)piperazin-1-yl}-2λ4-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

• ChemBase编号: 177260
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: N1=C(c2c(S(=O)c3c1cccc3)cccc2)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C1=Nc2ccccc2S(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
• InChIKey: FXJNLPUSSHEDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{4-[2-(2-hydroxyethoxy)ethyl](^2H₈)piperazin-1-yl}-2λ^4-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
• IUPAC传统名: 10-{4-[2-(2-hydroxyethoxy)ethyl](^2H₈)piperazin-1-yl}-2λ^4-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
• 别名: 2-[2-[4-(5-Oxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-(piperazinyl-d8)]ethoxy]ethanol; Quetiapine Sulfoxide-d8

登记号

• PubChem SID: 164233170
• PubChem CID: 46782829

理论计算性质

• Acid pKa: 15.121227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4172181
• LogD (pH = 7.4): 1.2707673
• Log P: 1.3062338
• 摩尔折射率: 115.4571 cm^3
• 极化性: 43.465946 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid

安全信息

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

详细说明

Toronto Research Chemicals - Q510032

A labelled metabolite of Quetiapine, which is used as an antipsychotic.

参考文献

• Onrust, S., et al.: CNS Drugs, 15, 329 (2001)
• Lin, S., et al.: J. Anal. Toxicol., 28, 443 (2001)
• Kirschbaum, K., et al.: Clin. Chem., 51, 1718 (2001)
• Kinon, B., et al.: J. Clin. Psychopharmacol., 26, 453 (2001)