{1-[1-(4-chlorophenyl)(2H6)cyclobutyl]-3-methylbutyl}(methyl)amine hydrochloride

• ChemBase编号: 166538
• 分子式: C16H25Cl2N
• 平均质量: 302.2824
• 单一同位素质量: 301.13640517
• SMILES: c1cc(ccc1C1(C(CC(C)C)NC)CCC1)Cl.Cl
• Canonical SMILES: CNC(C1(CCC1)c1ccc(cc1)Cl)CC(C)C.Cl
• InChI: InChI=1S/C16H24ClN.ClH/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13;/h5-8,12,15,18H,4,9-11H2,1-3H3;1H
• InChIKey: OUVFHVJVFLFXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-chlorophenyl)(^2H₆)cyclobutyl]-3-methylbutyl}(methyl)amine hydrochloride
• IUPAC传统名: {1-[1-(4-chlorophenyl)(^2H₆)cyclobutyl]-3-methylbutyl}(methyl)amine hydrochloride
• 别名: 1-(4-Chlorophenyl)-N-methyl-α-(2-methylpropyl)-cyclobutanemethanamine-d6 Hydrochloride; Desmethyl Sibutramine-d6, Hydrochloride

登记号

• PubChem SID: 162260671
• PubChem CID: 46781192

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.587099
• LogD (pH = 7.4): 2.0403404
• Log P: 4.8188024
• 摩尔折射率: 78.6267 cm^3
• 极化性: 31.339846 Å^3
• 极化表面积: 12.03 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: DMSO; Methanol
• 外观: White Solid
• 熔点: 241-243°C

安全信息

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

详细说明

Toronto Research Chemicals - D292172

A Labelled metabolite of Sibutramine, a serotonin and noradrenaline reuptake inhibitor (SNR). Decreases calorie intake and increases energy expenditure.

参考文献

• Hanotin, C., et al.: Int. J. Obesity, 22, 32 (1998)
• Woolard, J., et al.: J. Pharmacol. Exp. Ther., 308, 1102 (1998)
• Geranton, S., et al.: Neuropharmacol., 46, 511 (1998)