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

• ChemBase编号: 725598
• 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(c2nccnc2)CC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C28H29N5O3/c1-21-7-5-6-10-23(21)28(18-26(35)33(27(28)36)20-22-8-3-2-4-9-22)17-25(34)32-15-13-31(14-16-32)24-19-29-11-12-30-24/h2-12,19H,13-18,20H2,1H3
• InChIKey: ZNCASHUZALDONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(2-pyrazinyl)-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): 2.3628848
• LogD (pH = 7.4): 2.362991
• Log P: 2.3629925
• 摩尔折射率: 136.4327 cm^3
• 极化性: 51.91744 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: -4.88
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6