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

• ChemBase编号: 318977
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)CCOC)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C26H32N4O4/c1-20-6-3-4-8-22(20)26(16-23(31)29-12-10-28(11-13-29)14-15-34-2)17-24(32)30(25(26)33)19-21-7-5-9-27-18-21/h3-9,18H,10-17,19H2,1-2H3
• InChIKey: MMOMMQWURLBFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.47828922
• LogD (pH = 7.4): 0.9170953
• Log P: 1.0481117
• 摩尔折射率: 128.8211 cm^3
• 极化性: 49.825348 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.79
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7