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

• ChemBase编号: 353334
• 分子式: C21H23F3N2O4
• 平均质量: 424.4135296
• 单一同位素质量: 424.16099189
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(O)CCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: OC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O4/c22-21(23,24)14-4-1-3-13(9-14)20(10-17(28)25-8-2-5-16(27)12-25)11-18(29)26(19(20)30)15-6-7-15/h1,3-4,9,15-16,27H,2,5-8,10-12H2
• InChIKey: XZNFEYOLVJAHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-[2-(3-hydroxy-1-piperidinyl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.867413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3466209
• LogD (pH = 7.4): 1.346621
• Log P: 1.346621
• 摩尔折射率: 100.919 cm^3
• 极化性: 38.25691 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.64
• LOG S: -5.48
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4