1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 325235
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2ccc(cc2)OC)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)OC)c1ccccc1OC
• InChI: InChI=1S/C27H33N3O6/c1-34-17-16-30-25(32)19-27(26(30)33,22-6-4-5-7-23(22)36-3)18-24(31)29-14-12-28(13-15-29)20-8-10-21(35-2)11-9-20/h4-11H,12-19H2,1-3H3
• InChIKey: MUXDPZVXARXHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• 摩尔折射率: 134.7491 cm^3
• 极化性: 51.79464 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.50341
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5904456
• LogD (pH = 7.4): 1.6034982
• Log P: 1.6036673

Provided by Chembridge

• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -4.03