1-methyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 420089
• 分子式: C28H29N3O3S
• 平均质量: 487.61316
• 单一同位素质量: 487.1929628
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(Cc2sccc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29N3O3S/c1-29-25(32)18-28(27(29)34,23-11-9-22(10-12-23)21-6-3-2-4-7-21)19-26(33)31-15-13-30(14-16-31)20-24-8-5-17-35-24/h2-12,17H,13-16,18-20H2,1H3
• InChIKey: GGZOAYXFXAYOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-methyl-3-{2-oxo-2-[4-(2-thienylmethyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

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): 1.8748153
• LogD (pH = 7.4): 3.2211034
• Log P: 3.3594449
• 摩尔折射率: 136.9194 cm^3
• 极化性: 54.169308 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.13
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6