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

• ChemBase编号: 552103
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H27N5O3/c1-30-23(33)18-27(25(30)35,22-10-8-21(9-11-22)20-6-3-2-4-7-20)19-24(34)31-14-16-32(17-15-31)26-28-12-5-13-29-26/h2-13H,14-19H2,1H3
• InChIKey: QTJSRDFTPRBXHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3663666
• LogD (pH = 7.4): 2.3684595
• Log P: 2.3684864
• 摩尔折射率: 132.5257 cm^3
• 极化性: 51.499676 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -5.91
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5