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

• ChemBase编号: 622289
• 分子式: C22H24FN3O3S
• 平均质量: 429.5076632
• 单一同位素质量: 429.15224086
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(Cc2cscc2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccsc1)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O3S/c1-24-19(27)12-22(21(24)29,17-4-2-3-5-18(17)23)13-20(28)26-9-7-25(8-10-26)14-16-6-11-30-15-16/h2-6,11,15H,7-10,12-14H2,1H3
• InChIKey: OHUABSOUZNLUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(3-thienylmethyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.542408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4689077
• LogD (pH = 7.4): 1.6381695
• Log P: 1.7224821
• 摩尔折射率: 112.2155 cm^3
• 极化性: 42.950573 Å^3
• 极化表面积: 60.93 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: 2.65
• LOG S: -3.21
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5