{3-[2-acetamido(2H4)ethyl]-5-methoxy-1H-indol-6-yl}oxidanesulfonic acid

• ChemBase编号: 177911
• 分子式: C13H16N2O6S
• 平均质量: 328.34094
• 单一同位素质量: 328.07290724
• SMILES: c1(c(cc2c(c1)c(c[nH]2)CCNC(=O)C)OS(=O)(=O)O)OC
• Canonical SMILES: COc1cc2c(CCNC(=O)C)c[nH]c2cc1OS(=O)(=O)O
• InChI: InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)
• InChIKey: QQEILXDLZRLTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-acetamido(^2H₄)ethyl]-5-methoxy-1H-indol-6-yl}oxidanesulfonic acid
• IUPAC传统名: {3-[2-acetamido(^2H₄)ethyl]-5-methoxy-1H-indol-6-yl}oxidanesulfonic acid
• 别名: N-[2-[5-Methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl]acetamide-d4; 6-(Sulfonyloxy)melatonin-d4; 6-Hydroxymelatonin-d4 Sulfate; 6-Sulphatoxymelatonin-d4; 6-Sulfatoxy Melatonin-d4

登记号

• PubChem SID: 164233821
• PubChem CID: 71752258

理论计算性质

• Acid pKa: -1.9143884
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0076604
• LogD (pH = 7.4): -2.0076647
• Log P: -1.433526
• 摩尔折射率: 78.2526 cm^3
• 极化性: 31.98971 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S689052

A labelled metabolite of Melatonin (S689050).

参考文献

• Huether, G., et al.: Life Sci., 51, 945 (1992)
• Holmes, M., et al.: J. Clin. Oncol., 18, 3668 (1992)
• Roth, G., et al.: J. Clin. Endocrinol. Metab., 86, 3292 (1992)