ethyl 1-{2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-3-carboxylate

• ChemBase编号: 381227
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(C(=O)OCC)CCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C24H32N2O6/c1-3-32-22(29)18-9-7-12-25(17-18)20(27)15-24(19-10-5-4-6-11-19)16-21(28)26(23(24)30)13-8-14-31-2/h4-6,10-11,18H,3,7-9,12-17H2,1-2H3
• InChIKey: XPPXIEHVJKNLFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.607107
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97244966
• LogD (pH = 7.4): 0.97244984
• Log P: 0.97244984
• 摩尔折射率: 117.8851 cm^3
• 极化性: 46.015545 Å^3
• 极化表面积: 93.22 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: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.58
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 7