1-(2H9)butyl-3-(naphthalene-1-carbonyl)-1H-indole

• ChemBase编号: 163475
• 分子式: C23H21NO
• 平均质量: 327.41894
• 单一同位素质量: 327.1623143
• SMILES: c1ccc2c(c1)n(cc2C(=O)c1cccc2c1cccc2)CCCC
• Canonical SMILES: CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3
• InChIKey: VCHHHSMPMLNVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₉)butyl-3-(naphthalene-1-carbonyl)-1H-indole
• IUPAC传统名: 1-(^2H₉)butyl-3-(naphthalene-1-carbonyl)indole
• 别名: (1-(Butyl-d9)-1H-indol-3-yl)-1-naphthalenyl-methanone; 1-(Butyl-d9)-3-(1-naphthoyl)indoleJWH-073-d9

登记号

• CAS号: 1346601-94-2
• PubChem SID: 162257610
• PubChem CID: 71314449

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.068413
• LogD (pH = 7.4): 6.068413
• Log P: 6.068413
• 摩尔折射率: 102.9405 cm^3
• 极化性: 42.31143 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: 103-105°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - B693552

Labelled JWH-073 (B693552). An analgesic compound which acts as a partial agonist at both the CB1 and CB2 cannabinoid receptors.

参考文献

• Wiley, J., et al.: J. Pharmacol., Exper. Ther., 285, 995 (1998)
• Aung, M., et al.: Drug and Alcohol Dependence, 60, 133 (1998)