3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1-(2H3)methyl-1-methylpyrrolidin-1-ium iodide

• ChemBase编号: 169695
• 分子式: C19H28INO3
• 平均质量: 445.33499
• 单一同位素质量: 445.11139176
• SMILES: c1(C(C(=O)OC2CC[N+](C2)(C)C)(O)C2CCCC2)ccccc1.[I-]
• Canonical SMILES: O=C(C(c1ccccc1)(C1CCCC1)O)OC1CC[N+](C1)(C)C.[I-]
• InChI: InChI=1S/C19H28NO3.HI/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1
• InChIKey: MDXIQDYNAVSOAZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1-(^2H₃)methyl-1-methylpyrrolidin-1-ium iodide
• IUPAC传统名: 3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1-(^2H₃)methyl-1-methylpyrrolidin-1-ium iodide
• 别名: 3-[(Cyclopentylhydroxyphenylacetyl)oxy]-1-methyl-1-(methyl-d3)-pyrrolidinium Iodide; Glycopyrrolate Iodide-d3(Mixture of Diastereomers)

登记号

• PubChem SID: 162263827
• PubChem CID: 57347568

理论计算性质

• Acid pKa: 11.533273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4080803
• LogD (pH = 7.4): -1.4074817
• Log P: -1.408088
• 摩尔折射率: 101.0809 cm^3
• 极化性: 35.6508 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Pale-Yellow Solid

安全信息

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

详细说明

Toronto Research Chemicals - G657002

A novel pharmaceutical compound based on PDE IV inhibitors; used in the treatment of respiratory complaints.

参考文献

• Gomez, et al.: Br. J. Anaesth., 74, 549 (1995)