(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride

• ChemBase编号: 72818
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: c1ccc2c(c1)C(C=N2)C(=O)OC1C[C@@H]2CC[C@@H](N2C)C1.Cl
• Canonical SMILES: O=C(C1C=Nc2c1cccc2)OC1C[C@@H]2CC[C@H](C1)N2C.Cl
• InChI: InChI=1S/C17H20N2O2.ClH/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2-5,10-13,15H,6-9H2,1H3;1H
• InChIKey: ZAOQBEAHJFSJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride
• IUPAC传统名: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride
• 别名: Navoban; ICS 205930; Tropisetron hydrochloride

登记号

• CAS号: 105826-92-4
• PubChem SID: 162037739
• PubChem CID: 6603067

理论计算性质

• Acid pKa: 10.342044
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.295211
• LogD (pH = 7.4): 0.09575427
• Log P: 1.7998394
• 摩尔折射率: 82.5211 cm^3
• 极化性: 31.391611 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: HCL

详细说明

Selleck Chemicals - S1898

Research Area: Neurological Disease
Biological Activity:
Tropisetron is a selective 5-HT3 receptor antagonist and α7-nicotinic receptor agonist with an IC50 of 70.1 ± 0.9 nM for 5-HT3 receptor. [1] It is used mainly as an antiemetic to treat nausea and vomiting following chemotherapy, although it has been used experimentally as an analgesic in cases of fibromyalgia. [2]

参考文献

• Rothlin CV et al. Mol Pharmacol. 2003 May; 63(5)