methyl (1R,2S,3S,5S)-3-(4-chloro-3-methylphenyl)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride

• ChemBase编号: 177631
• 分子式: C17H23Cl2NO2
• 平均质量: 344.27602
• 单一同位素质量: 343.11058434
• SMILES: Cl.[C@@H]12CC[C@@H](N1C)[C@H]([C@H](C2)c1cc(c(cc1)Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)C)Cl.Cl
• InChI: InChI=1S/C17H22ClNO2.ClH/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3;/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3;1H/t12-,13+,15+,16-;/m0./s1
• InChIKey: LQPCABVKUZFZCC-DRADZWDZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S,3S,5S)-3-(4-chloro-3-methylphenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC传统名: methyl (1R,2S,3S,5S)-3-(4-chloro-3-methylphenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• 别名: (1R,2S,3S,5S)-3-(4-Chloro-3-methylphenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; [1R-(exo,exo)]-3-(4-Chloro-3-methylphenyl)-8-(methyl-d3)-8-Azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; RTI 4229-112-d3; RTI-112-d3

登记号

• PubChem SID: 164233541
• PubChem CID: 71752124

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.34150016
• LogD (pH = 7.4): 1.8336453
• Log P: 3.6287024
• 摩尔折射率: 84.3561 cm^3
• 极化性: 33.202744 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R701107

Labelled RTI-112. RTI-112 is a synthetic stimulant and cocaine analog belonging to the phenyltropane group. RTI-112 acts as a non-selective serotonin-norepinephrine-dopamine reuptake inhibitor (SNRDI) with similar selectivty to cocaine.

参考文献

• Negus, S.S. et al.: Pharmacol. Biochem. Behav., 91, 333 (2009)
• Kimmel, H. et al.: Pharmacol. Biochem. Behav., 86, 458 (2009)
• Lindsey, K. P. et al.: J. Pharmacol. Exp. Therap., 309, 959 (2009)