ethyl 4-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 683462
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C(=O)OCC)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O5/c1-3-34-25(33)29-15-13-28(14-16-29)23(31)18-26(17-22(30)27(2)24(26)32)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12H,3,13-18H2,1-2H3
• InChIKey: ANXZRSZJJKEMGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9250838
• LogD (pH = 7.4): 1.9250839
• Log P: 1.9250839
• 摩尔折射率: 126.0603 cm^3
• 极化性: 49.983616 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -6.04
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4