4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium bromide

• ChemBase编号: 176739
• 分子式: C26H41Br2NO4
• 平均质量: 591.41604
• 单一同位素质量: 589.1402328
• SMILES: C1(CCOCC[N+]2(CCOCC2)Cc2c(cc(c(c2)OC)OC)Br)C2C(C(CC1)C2)(C)C.[Br-]
• Canonical SMILES: COc1cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(cc1OC)Br.[Br-]
• InChI: InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1
• InChIKey: IKGXLCMLVINENI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium bromide
• IUPAC传统名: 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium bromide
• 别名: 4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]-hept-2-yl)ethoxy]ethyl]morpholinium Bromide; LAT-1717; Dicetel; Pinaverium Bromide

登记号

• CAS号: 53251-94-8
• PubChem SID: 164232649
• PubChem CID: 40703

理论计算性质

• Acid pKa: 17.155981
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67394817
• LogD (pH = 7.4): 0.67394817
• Log P: 0.67394817
• 摩尔折射率: 143.3222 cm^3
• 极化性: 51.88961 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 159-164°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P465000

Spasmolytic agent with low incidence of anticholinergic effects. Antispasmodic.

参考文献

• Jacquot, C., et al.: Eur. J. Med. Chem., 13, 61 (1978)
• Bretaudeau, J., et al.: J. Pharmacol., 11, 233 (1978)
• Bertrand, J., et al.: Therapie, 36, 555 (1978)