(2S,3S)-3-(4-chlorophenyl)-8-methyl-2-(3-phenyl-1,2-oxazol-5-yl)-8-azabicyclo[3.2.1]octane hydrochloride

• ChemBase编号: 177635
• 分子式: C23H24Cl2N2O
• 平均质量: 415.35546
• 单一同位素质量: 414.12656876
• SMILES: Cl.C12CCC(N1C)[C@H]([C@H](C2)c1ccc(cc1)Cl)c1cc(no1)c1ccccc1
• Canonical SMILES: CN1C2CCC1[C@H]([C@H](C2)c1ccc(cc1)Cl)c1onc(c1)c1ccccc1.Cl
• InChI: InChI=1S/C23H23ClN2O.ClH/c1-26-18-11-12-21(26)23(19(13-18)15-7-9-17(24)10-8-15)22-14-20(25-27-22)16-5-3-2-4-6-16;/h2-10,14,18-19,21,23H,11-13H2,1H3;1H/t18?,19-,21?,23+;/m1./s1
• InChIKey: JCFQMEPVIGHHNV-ZSFQTYJUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-(4-chlorophenyl)-8-methyl-2-(3-phenyl-1,2-oxazol-5-yl)-8-azabicyclo[3.2.1]octane hydrochloride
• IUPAC传统名: (2S,3S)-3-(4-chlorophenyl)-8-methyl-2-(3-phenyl-1,2-oxazol-5-yl)-8-azabicyclo[3.2.1]octane hydrochloride
• 别名: (1R,2S,3S,5S)-3-(4-Chlorophenyl)-8-(methyl-d3)-2-(3-phenyl-5-isoxazolyl)-8-azabicyclo[3.2.1]octane Hydrochloride; [1R-(exo,exo)]-3-(4-Chlorophenyl)-8-(methyl-d3)-2-(3-phenyl-5-isoxazolyl)-8-azabicyclo[3.2.1]octane Hydrochloride; RTI 177-d3; RTI 4229-177-d3; RTI-177-d3

登记号

• PubChem SID: 164233545
• PubChem CID: 69271776

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8951397
• LogD (pH = 7.4): 3.1395535
• Log P: 5.2927833
• 摩尔折射率: 109.1654 cm^3
• 极化性: 43.381367 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - R701202

Labelled RTI-177. RTI-177 is a phenyltropane cocaine analog that acts as a dopamine-selective uptake inhibitors. RTI-177 has a lower abuse liability than cocaine but with similar potency. RTI-177 does not bind to anticocaine catalytic antibodies that are

参考文献

• Czoty, P.W. et al.: Pharmacol. Biochem. Behav., 96, 274 (2010)
• Kuhar, M.J. et al.: Synapse, 41, 176 (2010)