3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 451816
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O5/c1-18-12-19(2)14-20(13-18)30-9-8-29(17-25(30)34)23(32)15-27(21-6-4-5-7-22(21)28)16-24(33)31(26(27)35)10-11-36-3/h4-7,12-14H,8-11,15-17H2,1-3H3
• InChIKey: RPXQEOMJQFSLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.30204
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.955141
• LogD (pH = 7.4): 1.955141
• Log P: 1.9551411
• 摩尔折射率: 131.0817 cm^3
• 极化性: 50.039345 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.04
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6