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

• ChemBase编号: 165742
• 分子式: C17H22ClNO4
• 平均质量: 339.81388
• 单一同位素质量: 339.12373587
• SMILES: Cl.[C@@H]12CC[C@@H](N1)[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C17H21NO4.ClH/c1-2-21-17(20)15-13-9-8-12(18-13)10-14(15)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15,18H,2,8-10H2,1H3;1H/t12-,13+,14-,15+;/m0./s1
• InChIKey: VZTBLUHOIGKCJL-VZXSFKIWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC传统名: ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• 别名: (1R,2R,3S,5S)-3-(Benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Ethyl Ester Hydrochloride; [1R-(exo,exo)]-3-(Benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Ethyl Ester Hydrochloride; N-Demethylcocaethyline Hydrochloride; Norcocaethylene Hydrochloride; Norcocaethyline Hydrochloride; Norethylcocaine Hydrochloride; Norhomococaine Hydrochloride; N-Demethyl Cocaethylene Hydrochloride

登记号

• CAS号: 362044-01-7
• PubChem SID: 162259875
• PubChem CID: 71315370

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.960874
• LogD (pH = 7.4): -0.22663233
• Log P: 2.255868
• 摩尔折射率: 80.6143 cm^3
• 极化性: 32.167484 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D230860

A metabolite of Cocaine (C633500). Controlled substance.

参考文献

• Martin, B., et al.: J. Anal Toxicol., 13, 158 (1989)
• Dean, R., et al.: Toxicol. Appl. Pharmacol., 117, 1 (1989)
• Jenkins, A., et al.: J. Forensic Sci., 42, 824 (1989)