1-cyclopropyl-3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 514991
• 分子式: C22H26F3N3O3
• 平均质量: 437.4553496
• 单一同位素质量: 437.19262637
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(N(CC1)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CN1CCN(CC1C)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O3/c1-14-13-27(9-8-26(14)2)18(29)11-21(12-19(30)28(20(21)31)17-6-7-17)15-4-3-5-16(10-15)22(23,24)25/h3-5,10,14,17H,6-9,11-13H2,1-2H3
• InChIKey: IWYUUHBTPATKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-[2-(3,4-dimethyl-1-piperazinyl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.003157014
• LogD (pH = 7.4): 1.5623534
• Log P: 1.834853
• 摩尔折射率: 107.8844 cm^3
• 极化性: 40.908405 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: 2.69
• LOG S: -4.07
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4