ethyl 1-{2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-2-carboxylate

• ChemBase编号: 517631
• 分子式: C24H32N2O7
• 平均质量: 460.52008
• 单一同位素质量: 460.22095137
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(C(=O)OCC)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1C(=O)OCC)c1ccccc1OC
• InChI: InChI=1S/C24H32N2O7/c1-4-33-22(29)18-10-7-8-12-25(18)20(27)15-24(17-9-5-6-11-19(17)32-3)16-21(28)26(23(24)30)13-14-31-2/h5-6,9,11,18H,4,7-8,10,12-16H2,1-3H3
• InChIKey: MIKNATNVHHSTQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.503399
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0661063
• LogD (pH = 7.4): 1.0661064
• Log P: 1.0661064
• 摩尔折射率: 119.2269 cm^3
• 极化性: 46.725163 Å^3
• 极化表面积: 102.45 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: 2.49
• LOG S: -3.67
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 6