2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 413210
• 分子式: C24H23FN4O3S
• 平均质量: 466.5278232
• 单一同位素质量: 466.14748984
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nccs1)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C(c2nccs2)C)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C24H23FN4O3S/c1-16(22-27-9-10-33-22)28(2)20(30)12-24(18-6-3-7-19(25)11-18)13-21(31)29(23(24)32)15-17-5-4-8-26-14-17/h3-11,14,16H,12-13,15H2,1-2H3
• InChIKey: POSRPEOMQVMYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.27
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.830499
• LogD (pH = 7.4): 1.9014406
• Log P: 1.9024447
• 摩尔折射率: 120.5446 cm^3
• 极化性: 46.29882 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.562887
• 质子受体: 5