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

• ChemBase编号: 173952
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: c1cc(cc2c1n(cc2C1=CCN(CC1)C)Cc1ccccc1)CCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(cn2Cc1ccccc1)C1=CCN(CC1)C
• InChI: InChI=1S/C24H29N3O2S/c1-25-30(28,29)15-12-19-8-9-24-22(16-19)23(21-10-13-26(2)14-11-21)18-27(24)17-20-6-4-3-5-7-20/h3-10,16,18,25H,11-15,17H2,1-2H3
• InChIKey: UILVSZGMQVBENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-N-methylethanesulfonamide
• 别名: 2-[1-Benzyl-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]ethanesulfonic Acid Methylamide; N-Methyl-1-(phenylmethyl)-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-ethanesulfonamide

登记号

• CAS号: 894351-86-1
• PubChem SID: 164229862
• PubChem CID: 29983971

理论计算性质

• Acid pKa: 11.545047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3535054
• LogD (pH = 7.4): 2.0931382
• Log P: 3.2778354
• 摩尔折射率: 124.4625 cm^3
• 极化性: 49.431316 Å^3
• 极化表面积: 54.34 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: Yellow Solid

详细说明

Toronto Research Chemicals - M320605

Intermediate for the preparation of Naratriptan.