1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-1-amine

• ChemBase编号: 129442
• 分子式: C15H22ClN
• 平均质量: 251.79488
• 单一同位素质量: 251.14407739
• SMILES: c1cc(Cl)ccc1C1(CCC1)C(N)CC(C)C
• Canonical SMILES: NC(C1(CCC1)c1ccc(cc1)Cl)CC(C)C
• InChI: InChI=1S/C15H22ClN/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12/h4-7,11,14H,3,8-10,17H2,1-2H3
• InChIKey: WQSACWZKKZPCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-1-amine
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-1-amine
• 别名: SEP-225289; 1-(4-Chlorophenyl)-α-(2-methylpropyl)cyclobutanemethanamine; (+/-)-Didesmethylsibutramine; 1-[1-(4-Chlorophenyl)cyclobutyl]-3-methylbutylamine; 1-[1-(4-Chlorophenyl)cyclobutyl]-3-methylbutan-1-amine; Didesmethyl Sibutramine

登记号

• CAS号: 84467-54-9
• PubChem SID: 162223736
• PubChem CID: 9900576; 134772
• 维基百科标题: SEP-225289

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.3792117
• LogD (pH = 7.4): 2.1239102
• Log P: 4.386222
• 摩尔折射率: 73.8521 cm^3
• 极化性: 29.493738 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Colourless Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D441165

A 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)
• McNeely, W., et al.: Drugs, 56, 1093 (1998)
• Bae, S., et al.: Drug Metab. Dispos., 36, 1679 (1998)