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

• ChemBase编号: 129321
• 分子式: C17H22INO2
• 平均质量: 399.26655
• 单一同位素质量: 399.06952695
• SMILES: CCc1c(cc(cc1)[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2)I
• Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1c1ccc(c(c1)I)CC
• InChI: InChI=1S/C17H22INO2/c1-3-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19-12)16(13)17(20)21-2/h4-5,8,12-13,15-16,19H,3,6-7,9H2,1-2H3/t12-,13+,15+,16-/m0/s1
• InChIKey: BSMPOYNWUIFFDN-XNISGKROSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S,3S,5S)-3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: methyl (1R,2S,3S,5S)-3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
• 别名: RTI-353

登记号

• PubChem SID: 162223615
• PubChem CID: 9801045
• 维基百科标题: RTI-353

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7983374
• LogD (pH = 7.4): 1.531989
• Log P: 4.015123
• 摩尔折射率: 92.2201 cm^3
• 极化性: 36.388336 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true