2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 446382
• 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(Cc1nc(sc1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1csc(n1)C)C)c1ccccc1F)C
• InChI: InChI=1S/C22H27FN4O3S/c1-15-24-16(14-31-15)13-26(4)19(28)11-22(17-7-5-6-8-18(17)23)12-20(29)27(21(22)30)10-9-25(2)3/h5-8,14H,9-13H2,1-4H3
• InChIKey: VAPFUNOWDNXXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.501991
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9194622
• LogD (pH = 7.4): -0.17163602
• Log P: 0.97689444
• 摩尔折射率: 116.2056 cm^3
• 极化性: 44.57939 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: 1.73
• LOG S: -2.48
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7