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

• ChemBase编号: 167944
• 分子式: C11H19NO3
• 平均质量: 213.27346
• 单一同位素质量: 213.13649347
• SMILES: [C@@H]12CC[C@@H](N1C)[C@H]([C@H](C2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1[C@@H](O)C[C@H]2N([C@@H]1CC2)C
• InChI: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3/t7-,8+,9-,10+/m0/s1
• InChIKey: ABDMBNAKYBUEEX-QCLAVDOMSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: ethyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• 别名: (1R,2R,3S,5S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Ethyl Ester; [1R-(exo,exo)]-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Ethyl Ester; Ethyl Ecgonine; Ecgonine Ethyl Ester

登记号

• CAS号: 70939-97-8
• PubChem SID: 162262077
• PubChem CID: 18656861

理论计算性质

• Acid pKa: 14.595394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0110512
• LogD (pH = 7.4): -1.3790829
• Log P: 0.14361611
• 摩尔折射率: 56.087 cm^3
• 极化性: 22.4664 Å^3
• 极化表面积: 49.77 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 - E325570

A metabolite of Cocaine (C633500).Controlled substance.

参考文献

• Wolff, K., et al.: Addiction, 94, 1279 (1999)
• Schaffer, M., et al.: J. Anal. Toxicol., 29, 319 (1999)
• Cognard, E., et al.: J. Pharm. Biomed. Anal., 41, 925 (1999)