2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 599432
• 分子式: C24H28FN3O3S
• 平均质量: 457.5608232
• 单一同位素质量: 457.18354099
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(Cc1nc(sc1)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C24H28FN3O3S/c1-16-26-17(15-32-16)14-27(2)21(29)12-24(19-10-6-7-11-20(19)25)13-22(30)28(23(24)31)18-8-4-3-5-9-18/h6-7,10-11,15,18H,3-5,8-9,12-14H2,1-2H3
• InChIKey: USJYNRGRMOOOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-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-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-cyclohexyl-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: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.756538
• LogD (pH = 7.4): 2.757508
• Log P: 2.7575204
• 摩尔折射率: 119.2007 cm^3
• 极化性: 45.996815 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.27
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6