13-chloro-2-[(2,2,3,5,6,6-2H6)piperidin-4-ylidene](5,9,10-2H3)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase编号: 166339
• 分子式: C19H19ClN2
• 平均质量: 310.82056
• 单一同位素质量: 310.1236763
• SMILES: C1(=C2CCNCC2)c2c(CCc3c1nccc3)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)nccc1
• InChI: InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
• InChIKey: JAUOIFJMECXRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-2-[(2,2,3,5,6,6-^2H₆)piperidin-4-ylidene](5,9,10-^2H₃)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC传统名: 13-chloro-2-[(2,2,3,5,6,6-^2H₆)piperidin-4-ylidene](5,9,10-^2H₃)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• 别名: 8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine-d7; Aerius-d7; Allex-d7; Azomyr-d7; Clarinex-d7; Descarboethoxyloratadine-d7; NSC 675447-d7; Neoclarityn-d7; Opulis-d7; Sch 34117-d7; Desloratadine-d7 (major)

登记号

• PubChem SID: 162260472
• PubChem CID: 71315695

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.74148434
• LogD (pH = 7.4): 1.6871009
• Log P: 3.968538
• 摩尔折射率: 101.0388 cm^3
• 极化性: 35.533863 Å^3
• 极化表面积: 24.92 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: Chloroform; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 147-150°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D290253

Labelled Desloratadine (D290250). Nonsedating-type labelled histamine H1-receptor antagonist. An active labelled metabolite of Loratadine. Also inhibits generation and release of inflammatory mediators from basophils and mast cells.

参考文献

• Kreutner, W., et al.: Arzneimittel-Forsch., 50, 345 (2000)
• Salmun, L.M., et al.: Clin. Ther., 22, 613 (2000)
• Agrawal, D.K., et al.: Expert Opin. Invest. Drugs, 10, 547 (2000)