ethyl 4-{2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 470320
• 分子式: C22H28FN3O6
• 平均质量: 449.4726232
• 单一同位素质量: 449.19621385
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(C(=O)OCC)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C(=O)OCC)c1ccccc1F
• InChI: InChI=1S/C22H28FN3O6/c1-3-32-21(30)25-10-8-24(9-11-25)18(27)14-22(16-6-4-5-7-17(16)23)15-19(28)26(20(22)29)12-13-31-2/h4-7H,3,8-15H2,1-2H3
• InChIKey: ATFJLWAHIYZGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37358484
• LogD (pH = 7.4): 0.3735849
• Log P: 0.3735849
• 摩尔折射率: 112.184 cm^3
• 极化性: 43.25484 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.09
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 5