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

• ChemBase编号: 372906
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ccc(cc2)OC)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H31N3O5/c1-34-22-9-3-19(4-10-22)27(18-25(32)30(26(27)33)21-5-6-21)17-24(31)29-15-13-28(14-16-29)20-7-11-23(35-2)12-8-20/h3-4,7-12,21H,5-6,13-18H2,1-2H3
• InChIKey: VEJHWHDNSZCAAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1029856
• LogD (pH = 7.4): 2.1160383
• Log P: 2.1162074
• 摩尔折射率: 130.9168 cm^3
• 极化性: 50.35951 Å^3
• 极化表面积: 79.39 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: 1.72
• LOG S: -4.72
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5