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

• ChemBase编号: 177487
• 分子式: C16H21BrClNO2
• 平均质量: 374.70044
• 单一同位素质量: 373.0444186
• SMILES: Cl.[C@@H]12CC[C@@H](N1C)[C@H]([C@H](C2)c1ccc(cc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C16H20BrNO2.ClH/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10;/h3-6,12-15H,7-9H2,1-2H3;1H/t12-,13+,14+,15-;/m0./s1
• InChIKey: GRVPWXKXXKPLCW-PEVLCXCCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S,3S,5S)-3-(4-bromophenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC传统名: methyl (1R,2S,3S,5S)-3-(4-bromophenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• 别名: (1R,2S,3S,5S)-3-(4-Bromophenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; [1R-(exo,exo)]-3-(4-Bromophenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; RTI 4229-51-d3 Hydrochloride; RTI-51-d3 Hydrochloride

登记号

• PubChem SID: 164233397
• PubChem CID: 71752050

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.006746743
• LogD (pH = 7.4): 1.4860874
• Log P: 3.279989
• 摩尔折射率: 82.1329 cm^3
• 极化性: 32.317013 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 - R701002

Labelled RTI-51. RTI-51 is a semi-synthetic alkaloid that is part of the phenyltropane group with psychosimulant activity. RTI-51 does not bind to anticocaine catalytic antibodies that are used as potential medication for cocaine abusers and thus can be u

参考文献

• Kuhar, M. et al.: Synapse, 41, 176 (2001)
• Stathis, M. et al.: Psychopharmacology, 119, 376 (2001)