ethyl 4-{2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 619810
• 分子式: C23H31N3O6
• 平均质量: 445.50874
• 单一同位素质量: 445.22128573
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(C(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C23H31N3O6/c1-3-32-22(30)25-13-11-24(12-14-25)19(27)16-23(18-8-5-4-6-9-18)17-20(28)26(21(23)29)10-7-15-31-2/h4-6,8-9H,3,7,10-17H2,1-2H3
• InChIKey: ROYCOKPWBSADNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetyl}-1-piperazinecarboxylate

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): 0.29084265
• LogD (pH = 7.4): 0.2908427
• Log P: 0.2908427
• 摩尔折射率: 116.833 cm^3
• 极化性: 45.33565 Å^3
• 极化表面积: 96.46 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: 0
• Log P: 2.19
• LOG S: -4.35
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 6