3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 326955
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)C)CC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C25H28N4O4/c1-18-6-3-4-8-21(18)25(14-22(31)28-12-10-27(11-13-28)19(2)30)15-23(32)29(24(25)33)17-20-7-5-9-26-16-20/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: JHFDRQZJHMUWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-3-(2-methylphenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.250203
• LogD (pH = 7.4): 0.32097948
• Log P: 0.32198146
• 摩尔折射率: 122.0488 cm^3
• 极化性: 46.98822 Å^3
• 极化表面积: 90.89 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.88
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5