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

• ChemBase编号: 367985
• 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)CCCOC)(CC(=O)N1CCN(c2ncccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccn1)c1ccccc1Cl
• InChI: InChI=1S/C25H29ClN4O4/c1-34-16-6-11-30-23(32)18-25(24(30)33,19-7-2-3-8-20(19)26)17-22(31)29-14-12-28(13-15-29)21-9-4-5-10-27-21/h2-5,7-10H,6,11-18H2,1H3
• InChIKey: UWLBWXUGKQTBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.092761
• LogD (pH = 7.4): 1.9178631
• Log P: 1.9597993
• 摩尔折射率: 129.6495 cm^3
• 极化性: 49.5864 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -5.04
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7