3-(3-fluorophenyl)-1-methyl-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)pyrrolidine-2,5-dione

• ChemBase编号: 771066
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)C/C=C/c2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H28FN3O3/c1-28-23(31)18-26(25(28)33,21-10-5-11-22(27)17-21)19-24(32)30-15-13-29(14-16-30)12-6-9-20-7-3-2-4-8-20/h2-11,17H,12-16,18-19H2,1H3/b9-6+
• InChIKey: CRAZRKQMRKTGQP-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-methyl-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-1-methyl-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-1-methyl-3-(2-oxo-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4453902
• LogD (pH = 7.4): 2.4916885
• Log P: 2.5519557
• 摩尔折射率: 125.4283 cm^3
• 极化性: 47.752144 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: 3.54
• LOG S: -4.57
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6