2-(methylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate hydrochloride

• ChemBase编号: 165824
• 分子式: C21H28ClNO5
• 平均质量: 409.90372
• 单一同位素质量: 409.16560068
• SMILES: c1(c(c(cc(c1)C(=O)OCC(c1ccccc1)(CC)NC)OC)OC)OC.Cl
• Canonical SMILES: CCC(c1ccccc1)(COC(=O)c1cc(OC)c(c(c1)OC)OC)NC.Cl
• InChI: InChI=1S/C21H27NO5.ClH/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4;/h7-13,22H,6,14H2,1-5H3;1H
• InChIKey: CTXAQAVYYROYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate hydrochloride
• IUPAC传统名: 2-(methylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate hydrochloride
• 别名: 3,4,5-Trimethoxybenzoic Acid 2-(Methylamino)-2-phenylbutyl Ester Hydrochloride; N-Monodesmethyltrimebutine Hydrochloride; JO 1069 Hydrochloride; Nortrimebutine Hydrochloride; N-Demethyl Trimebutine Hydrochloride

登记号

• CAS号: 294882-33-0
• PubChem SID: 162259957
• PubChem CID: 53394709

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68929476
• LogD (pH = 7.4): 2.161876
• Log P: 3.7266448
• 摩尔折射率: 103.6423 cm^3
• 极化性: 40.787624 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 156-158°C

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - D231340

The main bioactive metabolite of Trimebutine.

参考文献

• Miura, Y., et al.: Drug Metab. Dispos., 17, 455 (1989)
• Xue, L., et al.: Eur. J. Pharmacol., 294, 75 (1989)
• Roman, F., et al.: J. Pharmacol. Exp. Ther., 289, 1391 (1989)
• Kayser, V., et al.: Life Sci., 66, 433 (1989)