1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 418006
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2nccnc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)c2cnccn2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H31N5O4/c1-35-21-9-5-4-8-20(21)26(17-24(33)31(25(26)34)19-6-2-3-7-19)16-23(32)30-14-12-29(13-15-30)22-18-27-10-11-28-22/h4-5,8-11,18-19H,2-3,6-7,12-17H2,1H3
• InChIKey: KKKQJNLNITUNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493382
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3220208
• LogD (pH = 7.4): 1.3221272
• Log P: 1.3221285
• 摩尔折射率: 129.6553 cm^3
• 极化性: 49.74805 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -4.96
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5