2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide

• ChemBase编号: 436341
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C(C1CC1)C1CC1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-23(19(13-7-8-13)14-9-10-14)17(25)11-21(12-18(26)24(2)20(21)27)15-5-3-4-6-16(15)22/h3-6,13-14,19H,7-12H2,1-2H3
• InChIKey: MJWXEOMGYZOUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(dicyclopropylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4527109
• LogD (pH = 7.4): 2.4527118
• Log P: 2.4527118
• 摩尔折射率: 102.5896 cm^3
• 极化性: 40.151867 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.14
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6