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

• ChemBase编号: 347985
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2ncccc2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C26H29FN4O3/c27-21-10-4-3-9-20(21)26(18-24(33)31(25(26)34)19-7-1-2-8-19)17-23(32)30-15-13-29(14-16-30)22-11-5-6-12-28-22/h3-6,9-12,19H,1-2,7-8,13-18H2
• InChIKey: GDCVMRFUKSBGON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.973136
• LogD (pH = 7.4): 2.798238
• Log P: 2.8401742
• 摩尔折射率: 125.5654 cm^3
• 极化性: 47.784256 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -6.08
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5