2-(4-{2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 402594
• 分子式: C25H36N4O6
• 平均质量: 488.57654
• 单一同位素质量: 488.26348489
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(CC(=O)NC(C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)CC(=O)NC(C)C)c1ccccc1OC
• InChI: InChI=1S/C25H36N4O6/c1-18(2)26-21(30)17-27-9-11-28(12-10-27)22(31)15-25(19-7-5-6-8-20(19)35-4)16-23(32)29(24(25)33)13-14-34-3/h5-8,18H,9-17H2,1-4H3,(H,26,30)
• InChIKey: GAUPMFIOPMWQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(4-{2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)acetamide
• 别名: N-isopropyl-2-(4-{[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.336243
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8649204
• LogD (pH = 7.4): -0.46997523
• Log P: -0.461682
• 摩尔折射率: 129.7583 cm^3
• 极化性: 50.51388 Å^3
• 极化表面积: 108.49 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: 1
• Log P: 1.29
• LOG S: -2.67
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 7