9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-phenylprop-2-enoate

• ChemBase编号: 160762
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: C12OC1C1CC(CC2N1C)OC(=O)C(=C)c1ccccc1
• Canonical SMILES: CN1C2CC(CC1C1C2O1)OC(=O)C(=C)c1ccccc1
• InChI: InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3
• InChIKey: JJNVDCBKBUSUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2-phenylprop-2-enoate
• IUPAC传统名: 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2-phenylprop-2-enoate
• 别名: α-Methylenebenzeneacetic Acid (1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester; Apohyoscine; Aposcopolamin; Aposcopolamine

登记号

• CAS号: 535-26-2
• PubChem SID: 162254897
• PubChem CID: 4486617

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9592965
• LogD (pH = 7.4): 2.3142655
• Log P: 2.4561114
• 摩尔折射率: 77.75 cm^3
• 极化性: 31.205334 Å^3
• 极化表面积: 42.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 96-98°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A729000

A metabolite of Scopolamine.

参考文献

• Shutt, L., et al.: Anaesthesia, 34, 476 (1979)
• Hattori, M., et al.: Chem. Pharm. Bull., 33, 3838 (1979)
• Wada, S., et al.: Xenobiotica, 21, 1289 (1979)
• Dogterom, P., et al.: Drug Metab. Dispos., 21, 699 (1979)
• Spyridaki, M., et al.: J. Pharm. Biomed. A