2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 450626
• 分子式: C22H27FN4O3S
• 平均质量: 446.5381832
• 单一同位素质量: 446.17878996
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(C(c1nccs1)C)C)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(C(c1nccs1)C)C)c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN4O3S/c1-15(20-24-8-11-31-20)26(4)18(28)13-22(16-6-5-7-17(23)12-16)14-19(29)27(21(22)30)10-9-25(2)3/h5-8,11-12,15H,9-10,13-14H2,1-4H3
• InChIKey: CVEBFODCGGHVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.593592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4812529
• LogD (pH = 7.4): 0.26576835
• Log P: 1.4142885
• 摩尔折射率: 116.108 cm^3
• 极化性: 44.660404 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.7
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7