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

• ChemBase编号: 556349
• 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(c2nccnc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H28ClN5O3/c26-20-8-4-3-7-19(20)25(16-23(33)31(24(25)34)18-5-1-2-6-18)15-22(32)30-13-11-29(12-14-30)21-17-27-9-10-28-21/h3-4,7-10,17-18H,1-2,5-6,11-16H2
• InChIKey: UZVLMYRYWMYFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(2-pyrazinyl)-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): 2.0837367
• LogD (pH = 7.4): 2.0838432
• Log P: 2.0838444
• 摩尔折射率: 127.9969 cm^3
• 极化性: 49.11519 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: -5.44
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5