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

• ChemBase编号: 497434
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1NCCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H22FN3O/c1-13-16-11-14(12-24-21(26)19-7-4-10-23-19)8-9-18(16)25-20(13)15-5-2-3-6-17(15)22/h2-3,5-6,8-9,11,19,23,25H,4,7,10,12H2,1H3,(H,24,26)
• InChIKey: AFFIVWPUAZADNA-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-2-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}prolinamide

理论计算性质

JChem

• Acid pKa: 14.865116
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.16004851
• LogD (pH = 7.4): 1.0172148
• Log P: 3.366177
• 摩尔折射率: 100.7536 cm^3
• 极化性: 40.972466 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.31
• LOG S: -4.59
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4