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

• ChemBase编号: 604695
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ncccn2)CC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C28H29N5O3/c1-21-8-5-6-11-23(21)28(19-25(35)33(26(28)36)20-22-9-3-2-4-10-22)18-24(34)31-14-16-32(17-15-31)27-29-12-7-13-30-27/h2-13H,14-20H2,1H3
• InChIKey: OMZLNMMJOZKLFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9570358
• LogD (pH = 7.4): 2.9591286
• Log P: 2.9591553
• 摩尔折射率: 137.0433 cm^3
• 极化性: 51.92071 Å^3
• 极化表面积: 86.71 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: 2.17
• LOG S: -5.34
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6