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

• ChemBase编号: 175817
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: C1(=Nc2c(Nc3c1cc(s3)C)cccc2)N1CC[N+](CC1)([O-])C
• Canonical SMILES: Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CC[N+](CC1)([O-])C
• InChI: InChI=1S/C17H20N4OS/c1-12-11-13-16(20-7-9-21(2,22)10-8-20)18-14-5-3-4-6-15(14)19-17(13)23-12/h3-6,11,19H,7-10H2,1-2H3
• InChIKey: LJVNYCDXBXGQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-4-{5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium-1-olate
• IUPAC传统名: 1-(^2H₃)methyl-4-{5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium-1-olate
• 别名: 2-Methyl-4-[4-(methyl-d3)-4-oxido-1-piperazinyl]-10H-thieno[2,3-b][1,5]benzodiazepine; LY 170238-d3; Olanzapine-d3 N-Oxide

登记号

• PubChem SID: 164231727
• PubChem CID: 45040146

理论计算性质

• Acid pKa: 14.173258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2557125
• LogD (pH = 7.4): 2.264013
• Log P: 2.2641199
• 摩尔折射率: 95.9186 cm^3
• 极化性: 34.56137 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 177-180°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - O253762

A labelled metabolite of Olanzapine.

参考文献

• Jacobsen, E., et al.: Acta Pharmacol. Toxacol., 11, 135 (1955)
• Chakrabarti, J.K., et al.: J. Med. Chem., 23, 878 (1955)
• Luo, H., et al.: J. Pharm. Sci., 11, 1079 (1955)
• Moore, N.A., et al.: Curr. Opin. Invest. Drugs, 2, 281 (1955)