N-methyl-2-[3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide

• ChemBase编号: 167648
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1c(cc2c(c1)[nH]cc2C1=CCN(CC1)C)CCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)C
• InChI: InChI=1S/C17H23N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-5,11-12,18-19H,6-10H2,1-2H3
• InChIKey: UJPMSESNMYEKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanesulfonamide
• 别名: N-Methyl-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-ethanesulfonamide; Naratriptan Impurity B; 3,4-Dihydro Naratriptan (Naratriptan Impurity B)

登记号

• CAS号: 121679-20-7
• PubChem SID: 162261781
• PubChem CID: 20066734

理论计算性质

• Acid pKa: 11.545562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6033573
• LogD (pH = 7.4): 0.13390267
• Log P: 1.3296863
• 摩尔折射率: 94.9532 cm^3
• 极化性: 38.04743 Å^3
• 极化表面积: 65.2 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 - D449205

Naratriptan related compound B. Naratriptan impurity B.