3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 387787
• 分子式: C25H30FN5O4
• 平均质量: 483.5352032
• 单一同位素质量: 483.22818269
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2nc(cnc2C)C)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1nc(C)cnc1C)c1ccccc1F
• InChI: InChI=1S/C25H30FN5O4/c1-17-16-27-18(2)23(28-17)30-10-8-29(9-11-30)21(32)14-25(19-6-4-5-7-20(19)26)15-22(33)31(24(25)34)12-13-35-3/h4-7,16H,8-15H2,1-3H3
• InChIKey: VXFYZWNEZHJSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4830001
• LogD (pH = 7.4): 0.48355758
• Log P: 0.4835647
• 摩尔折射率: 127.2218 cm^3
• 极化性: 48.21962 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -4.81
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6