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

• ChemBase编号: 563664
• 分子式: C24H23F2N3O4
• 平均质量: 455.4539264
• 单一同位素质量: 455.16566267
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C24H23F2N3O4/c1-27-20(30)12-24(23(27)33,18-7-2-3-8-19(18)26)13-21(31)29-10-9-28(22(32)15-29)14-16-5-4-6-17(25)11-16/h2-8,11H,9-10,12-15H2,1H3
• InChIKey: VRSWAWPWUSRJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.48798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1844903
• LogD (pH = 7.4): 1.1844903
• Log P: 1.1844903
• 摩尔折射率: 115.0072 cm^3
• 极化性: 43.715504 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: 3.0
• LOG S: -3.37
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5