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

• ChemBase编号: 457419
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C(C)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H33N3O3/c1-20(2)28-13-15-29(16-14-28)24(31)17-27(23-12-8-7-9-21(23)3)18-25(32)30(26(27)33)19-22-10-5-4-6-11-22/h4-12,20H,13-19H2,1-3H3
• InChIKey: YJWWLBDNYDICNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9882881
• LogD (pH = 7.4): 2.666606
• Log P: 3.0861425
• 摩尔折射率: 129.1019 cm^3
• 极化性: 50.023197 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: 4.34
• LOG S: -3.53
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5