(2R)-2-({5-[2-(benzenesulfonyl)ethyl]-1H-indol-3-yl}methyl)-1-methylpyrrolidin-1-ium-1-olate

• ChemBase编号: 167967
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: c1c(cc2c(c1)[nH]cc2C[C@@H]1[N+](CCC1)(C)[O-])CCS(=O)(=O)c1ccccc1
• Canonical SMILES: [O-][N+]1(C)CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O3S/c1-24(25)12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-28(26,27)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-,24?/m1/s1
• InChIKey: QXXCIRSBRHOOJE-PHSANKKPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({5-[2-(benzenesulfonyl)ethyl]-1H-indol-3-yl}methyl)-1-methylpyrrolidin-1-ium-1-olate
• IUPAC传统名: (2R)-2-({5-[2-(benzenesulfonyl)ethyl]-1H-indol-3-yl}methyl)-1-methylpyrrolidin-1-ium-1-olate
• 别名: 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-1H-indole N Oxide; Eletriptan N-Oxide

登记号

• PubChem SID: 162262100
• PubChem CID: 29979307

理论计算性质

• Acid pKa: 16.125599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6486168
• LogD (pH = 7.4): 2.6488838
• Log P: 2.6488872
• 摩尔折射率: 112.9865 cm^3
• 极化性: 44.920494 Å^3
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Beige Solid
• 熔点: 47-49°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - E505010

An impurity of Eletriptan.