3-{1-[bis(2H3)methylamino]ethyl}phenyl N-ethyl-N-methylcarbamate

• ChemBase编号: 177580
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1cc(cc(c1)C(N(C)C)C)OC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)Oc1cccc(c1)C(N(C)C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3
• InChIKey: XSVMFMHYUFZWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[bis(^2H₃)methylamino]ethyl}phenyl N-ethyl-N-methylcarbamate
• IUPAC传统名: 3-{1-[bis(^2H₃)methylamino]ethyl}phenyl N-ethyl-N-methylcarbamate
• 别名: N-Ethyl-N-methylcarbamic Acid 3-[1-(Dimethylamino-d6)ethyl]phenyl Ester; Ethylmethylcarbamic Acid 3-[1-(Dimethylamino-d6)ethyl]phenyl Ester; rac Rivastigmine-d6

登记号

• PubChem SID: 164233490
• PubChem CID: 10729795

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7295023
• LogD (pH = 7.4): 0.9140339
• Log P: 2.4090931
• 摩尔折射率: 73.3706 cm^3
• 极化性: 28.459812 Å^3
• 极化表面积: 32.78 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; Ethyl Acetate; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R541002

Labelled rac Rivastigmine. A brain selective acetylcholinesterase inhibitor. Nootropic.

参考文献

• Rosler, M., et al.: Brit. Med. J., 318, 633 (1999)
• Enz, A., et al.: Prog. Brain Res., 98, 431 (1999)