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

• ChemBase编号: 177489
• 分子式: C16H21ClINO2
• 平均质量: 421.70091
• 单一同位素质量: 421.0305546
• SMILES: Cl.[C@@H]12CC[C@@H](N1C)[C@H]([C@H](C2)c1ccc(cc1)I)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)I.Cl
• InChI: InChI=1S/C16H20INO2.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: FGRGHXZCDYBEJE-PEVLCXCCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC传统名: methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• 别名: (1R,2S,3S,5S)-3-(4-Iodophenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; [1R-(exo,exo)]-3-(4-Iodophenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; RTI 4229-98-d3 Hydrochloride; β-CIT-d3 Hydrochloride; RTI-55-d3 Hydrochloride

登记号

• PubChem SID: 164233399
• PubChem CID: 71752053

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.15164743
• LogD (pH = 7.4): 1.641816
• Log P: 3.4401808
• 摩尔折射率: 87.8726 cm^3
• 极化性: 34.636784 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 - R701012

Labelled RTI-55. RTI-55 is a semi-synthetic alkaloid that is a cocaine analogue belonging to the phenyltropane group. RTI-55 acts as a dopamine reuptake inhibitor (DRI) with siginificant abuse potential. RTI-55 is used to assess the rate of dopamine neuro

参考文献

• Fujita, M. et al.: J. Chem. Neuroanat., 7, 13 (1994)
• Elmer, G.I. et al.: Pharmacol. Biochem. Behav., 53, 911 (1994)
• Coulter, C.L. et al.: Brain Res., 690, 217 (1994)