ethyl 4-{2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}piperidine-1-carboxylate

• ChemBase编号: 718593
• 分子式: C24H33N3O6
• 平均质量: 459.53532
• 单一同位素质量: 459.23693579
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NC1CCN(CC1)C(=O)OCC)c1ccccc1C
• InChI: InChI=1S/C24H33N3O6/c1-4-33-23(31)26-11-9-18(10-12-26)25-20(28)15-24(19-8-6-5-7-17(19)2)16-21(29)27(22(24)30)13-14-32-3/h5-8,18H,4,9-16H2,1-3H3,(H,25,28)
• InChIKey: CLGKJCPFBOACJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.517431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70031476
• LogD (pH = 7.4): 0.7003148
• Log P: 0.7003148
• 摩尔折射率: 121.5131 cm^3
• 极化性: 47.093372 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.43
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6