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

• ChemBase编号: 129364
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)OC(=O)c1ccccc1O)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1O
• InChI: InChI=1S/C17H21NO5/c1-18-10-7-8-12(18)15(17(21)22-2)14(9-10)23-16(20)11-5-3-4-6-13(11)19/h3-6,10,12,14-15,19H,7-9H2,1-2H3/t10-,12+,14-,15+/m0/s1
• InChIKey: PEISRHQJLATJPJ-MMMKDXCPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2R,3S,5S)-3-(2-hydroxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: salicylmethylecgonine
• 别名: Salicylmethylecgonine

登记号

• PubChem SID: 162223658
• PubChem CID: 10519659
• 维基百科标题: Salicylmethylecgonine

理论计算性质

• Acid pKa: 9.774053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47192568
• LogD (pH = 7.4): 1.1937646
• Log P: 2.3310597
• 摩尔折射率: 83.1413 cm^3
• 极化性: 32.800663 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true