1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium bromide

• ChemBase编号: 161227
• 分子式: C22H28BrNO3
• 平均质量: 434.36662
• 单一同位素质量: 433.12525576
• SMILES: C1C(C[N+](C1)(CC)CC)OC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CC[N+]1(CC)CCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O.[Br-]
• InChI: InChI=1S/C22H28NO3.BrH/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20,25H,3-4,15-17H2,1-2H3;1H/q+1;/p-1
• InChIKey: GGMMWVHTLAENAS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium bromide
• IUPAC传统名: 1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium bromide
• 别名: 1,1-Diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidinium Bromide; 1-Ethyl-3-pyrrolidinyl Benzilate Ethylbromide; C.I. 379; Minelcin; Minelco; Minelsin; N-Ethyl-3-pyrrolidinyl benzilate ethylbromide; NSC 107530; Ortyn; Ortyn retard; PU 239; Partyn; Pirbenina; Portyn; Pyrbenine; Ulcoban; rac-Benzilonium Bromide

登记号

• CAS号: 1050-48-2
• PubChem SID: 162255362
• PubChem CID: 66247

理论计算性质

• Acid pKa: 11.047516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7784098
• LogD (pH = 7.4): -0.7765806
• Log P: -0.7784332
• 摩尔折射率: 114.2477 cm^3
• 极化性: 40.447376 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Light Brown Solid
• 熔点: 188-190°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B197000

An anticholinergic drug.

参考文献

• Attwood, D., et al.: J. Pharmacy Pharmacol., 28, 407 (1976)
• Kuhnert-Brandstaetter, M., et al.: Scientia Pharmaceutica, 46, 180 (1976)