N2-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 457430
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1N(C(=O)N)CCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H23FN4O2/c1-13-16-11-14(12-25-21(28)19-7-4-10-27(19)22(24)29)8-9-18(16)26-20(13)15-5-2-3-6-17(15)23/h2-3,5-6,8-9,11,19,26H,4,7,10,12H2,1H3,(H2,24,29)(H,25,28)
• InChIKey: FXJXWYSJHNNBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.727127
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6425736
• LogD (pH = 7.4): 2.6425736
• Log P: 2.6425736
• 摩尔折射率: 108.9962 cm^3
• 极化性: 43.593956 Å^3
• 极化表面积: 91.22 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: 1.87
• LOG S: -3.67
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4