2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 502333
• 分子式: C25H25FN4O3S
• 平均质量: 480.5544032
• 单一同位素质量: 480.1631399
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nc(cs1)C)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C(c2scc(n2)C)C)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C25H25FN4O3S/c1-16-15-34-23(28-16)17(2)29(3)21(31)11-25(19-7-4-8-20(26)10-19)12-22(32)30(24(25)33)14-18-6-5-9-27-13-18/h4-10,13,15,17H,11-12,14H2,1-3H3
• InChIKey: KICLTHFSLSNAMC-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-(4-methyl-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-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.562887
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.96191
• LogD (pH = 7.4): 2.0328114
• Log P: 2.033815
• 摩尔折射率: 125.1361 cm^3
• 极化性: 48.04927 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.73
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7