3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 413120
• 分子式: C25H29ClN4O4
• 平均质量: 484.97516
• 单一同位素质量: 484.18773311
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2nc(ccc2)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1cccc(n1)C)c1ccccc1Cl
• InChI: InChI=1S/C25H29ClN4O4/c1-18-6-5-9-21(27-18)28-10-12-29(13-11-28)22(31)16-25(19-7-3-4-8-20(19)26)17-23(32)30(24(25)33)14-15-34-2/h3-9H,10-17H2,1-2H3
• InChIKey: NDJPHZLAOQFURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.540243
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5207151
• LogD (pH = 7.4): 1.825745
• Log P: 2.0312097
• 摩尔折射率: 129.3756 cm^3
• 极化性: 49.51228 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: 1.98
• LOG S: -5.26
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6