3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 361835
• 分子式: C21H25F3N2O4
• 平均质量: 426.4294096
• 单一同位素质量: 426.17664195
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1C[C@H](C)O[C@@H](C1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O4/c1-4-26-18(28)10-20(19(26)29,15-6-5-7-16(8-15)21(22,23)24)9-17(27)25-11-13(2)30-14(3)12-25/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14+,20?
• InChIKey: ICCRRNGUFALHJZ-RAKKMVLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 3-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0770512
• LogD (pH = 7.4): 2.0770514
• Log P: 2.0770514
• 摩尔折射率: 102.865 cm^3
• 极化性: 39.022606 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.03
• LOG S: -5.13
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3