1-[(2,6-difluorophenyl)(2H2)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 177634
• 分子式: C10H8F2N4O
• 平均质量: 238.1935264
• 单一同位素质量: 238.06661734
• SMILES: c1cc(c(c(c1)F)Cn1cc(nn1)C(=O)N)F
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)C(=O)N)F
• InChI: InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
• InChIKey: POGQSBRIGCQNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1,2,3-triazole-4-carboxamide
• 别名: (1R,2S,3S,5S)-3-(4-Chlorophenyl)-8-methyl-2-(3-phenyl-5-isoxazolyl)-8-azabicyclo[3.2.1]octane Hydrochloride; [1R-(exo,exo)]-3-(4-Chlorophenyl)-8-methyl-2-(3-phenyl-5-isoxazolyl)-8-azabicyclo[3.2.1]octane Hydrochloride; RTI 177; RTI 4229-177; RTI-177

登记号

• CAS号: 170939-95-4
• PubChem SID: 164233544
• PubChem CID: 25217656

理论计算性质

• Acid pKa: 12.688372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2665975
• LogD (pH = 7.4): 1.2665997
• Log P: 1.2665976
• 摩尔折射率: 67.0702 cm^3
• 极化性: 20.119293 Å^3
• 极化表面积: 73.8 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 - R701200

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 used as potential

参考文献

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