methyl 4-(4-{2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)benzoate

• ChemBase编号: 398821
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC
• InChI: InChI=1S/C26H29N3O6/c1-27-22(30)16-26(25(27)33,20-6-4-5-7-21(20)34-2)17-23(31)29-14-12-28(13-15-29)19-10-8-18(9-11-19)24(32)35-3/h4-11H,12-17H2,1-3H3
• InChIKey: HWKKNHBDQTVIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8117583
• LogD (pH = 7.4): 1.8117906
• Log P: 1.811791
• 摩尔折射率: 129.2677 cm^3
• 极化性: 49.333347 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.74
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 5