(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(2H3)methyl-2-(3-phenyl-1,2-oxazol-5-yl)-8-azabicyclo[3.2.1]octane hydrochloride

• ChemBase编号: 177636
• 分子式: C23H24Cl2N2O
• 平均质量: 415.35546
• 单一同位素质量: 414.12656876
• SMILES: Cl.[C@@H]12CC[C@@H](N1C)[C@H]([C@H](C2)c1ccc(cc1)Cl)c1cc(no1)c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1[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-;/m0./s1
• InChIKey: JCFQMEPVIGHHNV-CDDIXHLPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(^2H₃)methyl-2-(3-phenyl-1,2-oxazol-5-yl)-8-azabicyclo[3.2.1]octane hydrochloride
• IUPAC传统名: (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(^2H₃)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-2-[3-(4-methylphenyl)-5-isoxazolyl]-8-azabicyclo[3.2.1]octane Hydrochloride; [1R-(exo,exo)]-3-(4-Chlorophenyl)-8-methyl-2-[3-(4-methylphenyl)-5-isoxazolyl]-8-azabicyclo[3.2.1]octane Hydrochloride; RTI 336; RTI 4229-336; RTI-336

登记号

• CAS号: 204069-50-1
• PubChem SID: 164233546
• PubChem CID: 71752128

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: 43.38137 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 - R701250

RTI-336 is a a phenyltropane cocaine analog that acts selective dopamine reuptake inhibitor. RTI-336 binds to the dopamine transporter with around 20 times the affinity of cocaine but produces relatively mild stimulant effects. RTI-336 is a potential cand

参考文献

• Carroll, F.I. et al.: AAPS J., 8, E196 (2006)
• Czoty, P.W. et al.: Pharmacol. Biochem. Behav., 96, 274 (2006)
• Carroll, F. et al.: Eur. J. Pharmacol., 553, 149 (2006)