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

• ChemBase编号: 858752
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(Cc2ccncc2)CC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C26H32N4O4/c1-20-5-3-4-6-22(20)26(18-24(32)30(25(26)33)15-16-34-2)17-23(31)29-13-11-28(12-14-29)19-21-7-9-27-10-8-21/h3-10H,11-19H2,1-2H3
• InChIKey: KCFYJWJRQULWKR-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-4-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(4-pyridinylmethyl)-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): -0.023496188
• LogD (pH = 7.4): 0.99275905
• Log P: 1.0481117
• 摩尔折射率: 128.8211 cm^3
• 极化性: 49.825226 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: 2.01
• LOG S: -2.06
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7