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

• ChemBase编号: 580503
• 分子式: C21H27N3O6
• 平均质量: 417.45558
• 单一同位素质量: 417.1899856
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C(=O)OCC)CC1)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC
• InChI: InChI=1S/C21H27N3O6/c1-4-30-20(28)24-11-9-23(10-12-24)18(26)14-21(13-17(25)22(2)19(21)27)15-7-5-6-8-16(15)29-3/h5-8H,4,9-14H2,1-3H3
• InChIKey: GPKXEKFEJYXCOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12018715
• LogD (pH = 7.4): 0.120187216
• Log P: 0.120187216
• 摩尔折射率: 107.3873 cm^3
• 极化性: 41.658844 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.76
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 3