3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 331113
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1Cl)C
• InChI: InChI=1S/C26H29ClN4O4/c1-28(2)12-14-31-23(33)17-26(25(31)35,20-10-6-7-11-21(20)27)16-22(32)29-13-15-30(24(34)18-29)19-8-4-3-5-9-19/h3-11H,12-18H2,1-2H3
• InChIKey: VTUZYSCZSVZFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.302635
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4401132
• LogD (pH = 7.4): 0.3067429
• Log P: 1.455261
• 摩尔折射率: 132.5633 cm^3
• 极化性: 51.35904 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.2
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6