3-(3-methylnaphthalene-1-carbonyl)-1-pentyl-1H-indole

• ChemBase编号: 172019
• 分子式: C25H25NO
• 平均质量: 355.4721
• 单一同位素质量: 355.19361443
• SMILES: c1ccc2c(c1)c(cn2CCCCC)C(=O)c1c2c(cc(c1)C)cccc2
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)c1cc(C)cc2c1cccc2
• InChI: InChI=1S/C25H25NO/c1-3-4-9-14-26-17-23(21-12-7-8-13-24(21)26)25(27)22-16-18(2)15-19-10-5-6-11-20(19)22/h5-8,10-13,15-17H,3-4,9,14H2,1-2H3
• InChIKey: AWAISCZQPNYSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylnaphthalene-1-carbonyl)-1-pentyl-1H-indole
• IUPAC传统名: 3-(3-methylnaphthalene-1-carbonyl)-1-pentylindole
• 别名: (3-Methyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone; 3’-Methyl-JWH-018; JWH-122 3-Methylnaphthyl Isomer

登记号

• PubChem SID: 164227929
• PubChem CID: 71749653

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.026403
• LogD (pH = 7.4): 7.026403
• Log P: 7.026403
• 摩尔折射率: 112.5827 cm^3
• 极化性: 45.83101 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

详细说明

Toronto Research Chemicals - J211405

JWH-122 3-Methylnaphthyl Isomer is a positional isomer of JWH-122 (P283620), an analgesic chemical which acts as a cannabinoid agonist at the CB1 and CB2 receptors.

参考文献

• Rituparna, S., et al.: Lett. Drug Des. Discov., 6, 599 (2009)
• De Freitas, G., et al.: Eur. J. Med. Chem., 44, 2482 (2009)