3-{2-[methyl(propan-2-yl)amino](2H4)ethyl}-1H-indol-4-ol

• ChemBase编号: 170645
• 分子式: C14H20N2O
• 平均质量: 232.3214
• 单一同位素质量: 232.15756327
• SMILES: c1ccc2c(c1O)c(c[nH]2)CCN(C(C)C)C
• Canonical SMILES: CN(C(C)C)CCc1c[nH]c2c1c(O)ccc2
• InChI: InChI=1S/C14H20N2O/c1-10(2)16(3)8-7-11-9-15-12-5-4-6-13(17)14(11)12/h4-6,9-10,15,17H,7-8H2,1-3H3
• InChIKey: RXKGHZCQFXXWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(propan-2-yl)amino](^2H₄)ethyl}-1H-indol-4-ol
• IUPAC传统名: 3-{2-[isopropyl(methyl)amino](^2H₄)ethyl}-1H-indol-4-ol
• 别名: 3-[2-[Methyl(1-methylethyl)amino]ethyl-d4]-1H-indol-4-ol; 4-Hydroxy-N-isopropyl-N-methyltryptamine-d4

登记号

• PubChem SID: 164226555
• PubChem CID: 57369184

理论计算性质

• Acid pKa: 9.065218
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.68289673
• LogD (pH = 7.4): 0.26225877
• Log P: 1.6715342
• 摩尔折射率: 71.5905 cm^3
• 极化性: 28.776648 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942882

A related labelled homologue of Psilocin.

参考文献

• de Boer, D., et al.: Pharm. World Sci., 26, 110 (2004)
• Brandt, S., et al.: Analyst, 130, 330 (2004)
• Matsumoto, T., et al.: J. Health Sci., 52, 805 (2004)