N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 747218
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-25-13-16(19-4-2-3-5-20(19)25)10-21(27)24-18-11-22(28)26(14-18)12-15-6-8-17(23)9-7-15/h2-9,13,18H,10-12,14H2,1H3,(H,24,27)
• InChIKey: CGRXOOYJEQNLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1-methylindol-3-yl)acetamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-(1-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.945899
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4609883
• LogD (pH = 7.4): 2.4609883
• Log P: 2.4609883
• 摩尔折射率: 104.9975 cm^3
• 极化性: 41.105713 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5