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

• ChemBase编号: 330362
• 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(Cc2cnccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1cccnc1)c1ccccc1Cl
• InChI: InChI=1S/C25H29ClN4O4/c1-34-14-13-30-23(32)16-25(24(30)33,20-6-2-3-7-21(20)26)15-22(31)29-11-9-28(10-12-29)18-19-5-4-8-27-17-19/h2-8,17H,9-16,18H2,1H3
• InChIKey: QMHQVBVFNJIICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[4-(3-pyridinylmethyl)-1-piperazinyl]ethyl}-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): 0.15660182
• LogD (pH = 7.4): 1.0939988
• Log P: 1.1387349
• 摩尔折射率: 128.5847 cm^3
• 极化性: 49.958286 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: 2.27
• LOG S: -2.41
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7