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

• ChemBase编号: 568985
• 分子式: C25H28ClN5O3
• 平均质量: 481.97452
• 单一同位素质量: 481.18806746
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2ncccn2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H28ClN5O3/c26-20-9-4-3-8-19(20)25(17-22(33)31(23(25)34)18-6-1-2-7-18)16-21(32)29-12-14-30(15-13-29)24-27-10-5-11-28-24/h3-5,8-11,18H,1-2,6-7,12-17H2
• InChIKey: HZKWQTCBSNKIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.530195
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.677888
• LogD (pH = 7.4): 2.6799808
• Log P: 2.6800075
• 摩尔折射率: 128.6075 cm^3
• 极化性: 49.11838 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -5.84
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5