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

• ChemBase编号: 769925
• 分子式: C18H21FN2O5
• 平均质量: 364.3681432
• 单一同位素质量: 364.14345
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC(=O)OCC)C)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H21FN2O5/c1-4-26-16(24)11-20(2)14(22)9-18(10-15(23)21(3)17(18)25)12-6-5-7-13(19)8-12/h5-8H,4,9-11H2,1-3H3
• InChIKey: PVHNHOCYFUEAKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.634192
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35113272
• LogD (pH = 7.4): 0.35113272
• Log P: 0.35113272
• 摩尔折射率: 90.0493 cm^3
• 极化性: 34.76056 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: 1.61
• LOG S: -3.23
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5