3-(3-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 402159
• 分子式: C25H24FN5O3
• 平均质量: 461.4881632
• 单一同位素质量: 461.18631787
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c3c(ncn2)cccc3)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2ncnc3c2cccc3)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H24FN5O3/c1-29-21(32)14-25(24(29)34,17-5-4-6-18(26)13-17)15-22(33)30-9-11-31(12-10-30)23-19-7-2-3-8-20(19)27-16-28-23/h2-8,13,16H,9-12,14-15H2,1H3
• InChIKey: KKAXEHFEPCNSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(4-quinazolinyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0884852
• LogD (pH = 7.4): 2.1540558
• Log P: 2.1549613
• 摩尔折射率: 124.0516 cm^3
• 极化性: 47.74005 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -5.22
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4