N,N-bis(2H3)methyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanamine oxide

• ChemBase编号: 178033
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c1cc(cc2c1[nH]cc2CC[N+]([O-])(C)C)CS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CC[N+](C)(C)[O-]
• InChI: InChI=1S/C14H21N3O3S/c1-15-21(19,20)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2,3)18/h4-5,8-9,15-16H,6-7,10H2,1-3H3
• InChIKey: GRHYJEBKFWDYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(^2H₃)methyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanamine oxide
• IUPAC传统名: N,N-bis(^2H₃)methyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanamine oxide
• 别名: 3-[2-[(Dimethyl-d6)oxidoamino]ethyl]-N-methyl-1H-indole-5-methanesulfonamide; GR 112504-d6; Sumatriptan-d6 N-Oxide

登记号

• PubChem SID: 164233943
• PubChem CID: 71752304

理论计算性质

• Acid pKa: 11.236052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23292759
• LogD (pH = 7.4): -0.23055434
• Log P: -0.23046634
• 摩尔折射率: 84.1291 cm^3
• 极化性: 33.539204 Å^3
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S810012

A labelled degradation product of the antimigraine drug Sumatriptan (S810000).

参考文献

• Xu, X. et al.: J. Pharmac. Biomed. Anal., 26, 367 (2001)
• Cheng, K.N. et al.: J. Pharmac. Biomed. Anal., 17, 399 (2001)