1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 339247
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2ncccc2)CC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccn1)c1ccccc1C
• InChI: InChI=1S/C25H30N4O4/c1-19-7-3-4-8-20(19)25(18-23(31)29(24(25)32)15-16-33-2)17-22(30)28-13-11-27(12-14-28)21-9-5-6-10-26-21/h3-10H,11-18H2,1-2H3
• InChIKey: AFFCXBIYIMQOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.579659
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.94217795
• LogD (pH = 7.4): 1.7672801
• Log P: 1.8092163
• 摩尔折射率: 125.0205 cm^3
• 极化性: 47.610653 Å^3
• 极化表面积: 83.05 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: 1.21
• LOG S: -4.29
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6