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

• ChemBase编号: 449382
• 分子式: C24H33N3O7
• 平均质量: 475.53472
• 单一同位素质量: 475.23185041
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(C(=O)OCC)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C(=O)OCC)c1ccccc1OC
• InChI: InChI=1S/C24H33N3O7/c1-4-34-23(31)26-13-11-25(12-14-26)20(28)16-24(18-8-5-6-9-19(18)33-3)17-21(29)27(22(24)30)10-7-15-32-2/h5-6,8-9H,4,7,10-17H2,1-3H3
• InChIKey: VDUYKPPRFHBKJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13317138
• LogD (pH = 7.4): 0.13317145
• Log P: 0.13317145
• 摩尔折射率: 123.2962 cm^3
• 极化性: 47.88053 Å^3
• 极化表面积: 105.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.11
• 极化表面积: 105.69 Å^2
• 可自由旋转的化学键: 6