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

• ChemBase编号: 677030
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c[nH]c2c1cccc2)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H20FN3O2/c22-16-5-3-4-14(8-16)12-25-13-17(10-21(25)27)24-20(26)9-15-11-23-19-7-2-1-6-18(15)19/h1-8,11,17,23H,9-10,12-13H2,(H,24,26)
• InChIKey: CZSDXHIUZWJZOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871612
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2373123
• LogD (pH = 7.4): 2.2373123
• Log P: 2.2373123
• 摩尔折射率: 100.1008 cm^3
• 极化性: 39.345264 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 3.07
• LOG S: -4.21
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5