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

• ChemBase编号: 356767
• 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)C1CNCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1CNCC1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H22FN3O/c1-13-17-10-14(11-24-21(26)15-8-9-23-12-15)6-7-19(17)25-20(13)16-4-2-3-5-18(16)22/h2-7,10,15,23,25H,8-9,11-12H2,1H3,(H,24,26)
• InChIKey: SIMIDHFXMKORBF-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-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0459385
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.17964101
• LogD (pH = 7.4): 0.1896171
• Log P: 3.0548894
• 摩尔折射率: 101.0096 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: 3.35
• LOG S: -4.62
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4