methyl (2R)-8-methyl-3-[(3-phenylprop-2-enoyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase编号: 128360
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: CN1C2CCC1CC(OC(=O)/C=C/c1ccccc1)[C@@H]2C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1C(OC(=O)/C=C/c2ccccc2)CC2N(C1CC2)C
• InChI: InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/t14?,15?,16?,18-/m1/s1
• InChIKey: MQIXMJWNEKUAOZ-XKVNHCMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-8-methyl-3-[(3-phenylprop-2-enoyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: methyl (2R)-8-methyl-3-[(3-phenylprop-2-enoyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate
• 别名: Cinnamoylcocaine; Cinnamylcocaine; Methylecgonine cinnamate

登记号

• CAS号: 521-67-5
• PubChem SID: 162222668
• PubChem CID: 20054874; 6440936
• Chemspider ID: 16735745
• 维基百科标题: Methylecgonine_cinnamate

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32826772
• LogD (pH = 7.4): 1.3079011
• Log P: 2.820699
• 摩尔折射率: 90.9061 cm^3
• 极化性: 35.699963 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true