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

• ChemBase编号: 405767
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC1CCN(CC1)C(=O)OCC)c1ccccc1C
• InChI: InChI=1S/C25H35N3O6/c1-4-34-24(32)27-13-10-19(11-14-27)26-21(29)16-25(20-9-6-5-8-18(20)2)17-22(30)28(23(25)31)12-7-15-33-3/h5-6,8-9,19H,4,7,10-17H2,1-3H3,(H,26,29)
• InChIKey: UWUZCQZOFTYUEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76027447
• LogD (pH = 7.4): 0.7602746
• Log P: 0.7602746
• 摩尔折射率: 126.3785 cm^3
• 极化性: 48.92611 Å^3
• 极化表面积: 105.25 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: 1
• Log P: 1.74
• LOG S: -5.96
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 7