7-(2H3)methoxy-1,2-dimethyl-2H-pyrido[3,4-b]indole

• ChemBase编号: 173755
• 分子式: C14H14N2O
• 平均质量: 226.27376
• 单一同位素质量: 226.11061308
• SMILES: c12c3c(nc1cc(cc2)OC)c(n(cc3)C)C
• Canonical SMILES: COc1ccc2c(c1)nc1c2ccn(c1C)C
• InChI: InChI=1S/C14H14N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-8H,1-3H3
• InChIKey: SNPOLGTUMADPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(^2H₃)methoxy-1,2-dimethyl-2H-pyrido[3,4-b]indole
• IUPAC传统名: 7-(^2H₃)methoxy-1,2-dimethylpyrido[3,4-b]indole
• 别名: 7-(Methoxy-d3)-1,2-dimethyl-9H-pyrido[3,4-b]indolium; N-Methylharmine-d3; 2-Methyl Harmine-d3

登记号

• PubChem SID: 164229665
• PubChem CID: 71750366

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.845758
• LogD (pH = 7.4): 2.8516028
• Log P: 2.851678
• 摩尔折射率: 67.3259 cm^3
• 极化性: 28.305172 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M311927

A labelled synthetic harmine derivative which shows antiserotonin, MAO-inhibitory, and anticoronary, blocking effects.

参考文献

• Pifl, C., et al.: J. Neurosci., 13, 4246 (1993)
• Matsubara, K., et al.: J. Neurochem., 70, 727 (1993)
• Matsubara, K., et al.: Eur. J. Pharmacol., 348, 77 (1993)
• Storch, A., et al.: Biochem. Pharmacol., 63, 909 (1993)