N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-1-sulfonamide

• ChemBase编号: 347641
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: c1([nH]c2c(c1C)cc(CNS(=O)(=O)N1CCCC1)cc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1[nH]c2c(c1C)cc(cc2)CNS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H22FN3O2S/c1-14-17-12-15(13-22-27(25,26)24-10-4-5-11-24)8-9-19(17)23-20(14)16-6-2-3-7-18(16)21/h2-3,6-9,12,22-23H,4-5,10-11,13H2,1H3
• InChIKey: XRCDNKJJDAGCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-1-sulfonamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-1-sulfonamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-1-sulfonamide

理论计算性质

JChem

• 极化性: 43.19723 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.044359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1321046
• LogD (pH = 7.4): 3.1320193
• Log P: 3.1321068
• 摩尔折射率: 105.0431 cm^3

Provided by Chembridge

• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.11