{8-[4-(2H3)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaen-5-yl}methanol

• ChemBase编号: 170833
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: C1(=Nc2c(Nc3c1cc(s3)CO)cccc2)N1CCN(CC1)C
• Canonical SMILES: OCc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCN(CC1)C
• InChI: InChI=1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3
• InChIKey: FPDIERBPQFAFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-[4-(^2H₃)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-5-yl}methanol
• IUPAC传统名: {8-[4-(^2H₃)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-5-yl}methanol
• 别名: 4-[4-(Methyl-d3)-1-piperazinyl]-10H-thieno[2,3-b][1,5]benzodiazepine-2-methanol; LY 290411; 2-Hydroxymethyl Olanzapine-d3 (Major)

登记号

• PubChem SID: 164226743
• PubChem CID: 45039466

理论计算性质

• Acid pKa: 13.420766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40103385
• LogD (pH = 7.4): 1.8965306
• Log P: 2.107724
• 摩尔折射率: 95.4174 cm^3
• 极化性: 35.120613 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Tan Solid
• 熔点: >120°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - H947782

A minor labelled metabolite of Olanzapine.

参考文献

• Moore, N., et al.: J. Pharmacol. Exper. Ther., 262, 545 (1992)
• Chiu, J., et al.: J. Pharmaceut. Biomed. Anal., 14, 609 (1992)
• Kassahun, K., et al.: Drug Metab. Dispos., 25, 81 (1992)