3-(2-fluorophenyl)-1-methyl-3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione

• ChemBase编号: 382898
• 分子式: C25H26FN3O4
• 平均质量: 451.4900432
• 单一同位素质量: 451.19073455
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C25H26FN3O4/c1-17-7-9-18(10-8-17)15-28-11-12-29(16-23(28)32)22(31)14-25(13-21(30)27(2)24(25)33)19-5-3-4-6-20(19)26/h3-10H,11-16H2,1-2H3
• InChIKey: YRLLAGFYYOEJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-methyl-3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-methyl-3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-methyl-3-{2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.487982
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5552098
• LogD (pH = 7.4): 1.5552098
• Log P: 1.5552098
• 摩尔折射率: 119.832 cm^3
• 极化性: 45.732403 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.58
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5