1-ethyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 705137
• 分子式: C23H24F3N5O3
• 平均质量: 475.4635696
• 单一同位素质量: 475.18312431
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(c2ncccn2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ncccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N5O3/c1-2-31-19(33)15-22(20(31)34,16-5-3-6-17(13-16)23(24,25)26)14-18(32)29-9-11-30(12-10-29)21-27-7-4-8-28-21/h3-8,13H,2,9-12,14-15H2,1H3
• InChIKey: IDGHTMQJFNEJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9537978
• LogD (pH = 7.4): 1.9558907
• Log P: 1.9559174
• 摩尔折射率: 118.1118 cm^3
• 极化性: 43.59226 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -5.75
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4