3-(naphthalene-1-carbonyl)-1-(2H11)pentyl-1H-indole

• ChemBase编号: 176349
• 分子式: C24H23NO
• 平均质量: 341.44552
• 单一同位素质量: 341.17796436
• SMILES: c1ccc2c(c1)c(cn2CCCCC)C(=O)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
• InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalene-1-carbonyl)-1-(^2H₁₁)pentyl-1H-indole
• IUPAC传统名: 3-(naphthalene-1-carbonyl)-1-(^2H₁₁)pentylindole
• 别名: 1-(Naphthalenyl)(1-(pentyl-d11)-1H-indol-3-yl)methanone; JWH 018-d11; AM 678-d11; 1-(Pentyl-d11)-3-(1-naphthoyl)indoleJWH 018-d11

登记号

• PubChem SID: 164232259
• PubChem CID: 71751513

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.5129814
• LogD (pH = 7.4): 6.5129814
• Log P: 6.5129814
• 摩尔折射率: 107.5415 cm^3
• 极化性: 44.157257 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 48-50°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P283652

Labelled JWH 018 (P283650). It is the 18th compound synthesized in a series of more than 470 analogs and metabolites of Δ9-Tetrahydro- cannabinol (THC) (T293200), the active component of marijuana. JWH 018 acts as cannabinoid receptor.

参考文献

• Matsuda, L., et al.: Nature, 346, 561 (1990)
• Gerard, C., et al.: Biochem. J., 279, 129 (1990)
• Parkkari, T., et al.: Bioorg. Med. Chem., 14, 5252 (1990)
• Salo, O., et al.: J. Med. Chem., 49, 554 (1990)