methyl 2-{2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate

• ChemBase编号: 395379
• 分子式: C22H27FN2O5
• 平均质量: 418.4585832
• 单一同位素质量: 418.19040019
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(CC(=O)OC)C)c1c(F)cccc1
• Canonical SMILES: COC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O5/c1-24(14-20(28)30-2)18(26)12-22(16-10-6-7-11-17(16)23)13-19(27)25(21(22)29)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3
• InChIKey: IBJNBZBNCILSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate
• IUPAC传统名: methyl 2-{2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate
• 别名: methyl N-{[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 18.483309
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7935953
• LogD (pH = 7.4): 1.7935953
• Log P: 1.7935953
• 摩尔折射率: 106.3149 cm^3
• 极化性: 41.35329 Å^3
• 极化表面积: 83.99 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: 3.02
• LOG S: -4.48
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6