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

• ChemBase编号: 349632
• 分子式: C27H32FN3O3S
• 平均质量: 497.6246832
• 单一同位素质量: 497.21484112
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1CCN(Cc2cscc2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cscc1)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C27H32FN3O3S/c28-23-9-5-4-8-22(23)27(17-25(33)31(26(27)34)21-6-2-1-3-7-21)16-24(32)30-13-11-29(12-14-30)18-20-10-15-35-19-20/h4-5,8-10,15,19,21H,1-3,6-7,11-14,16-18H2
• InChIKey: AVLPXVNMZCWGCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.2681782
• LogD (pH = 7.4): 3.4374402
• Log P: 3.5217526
• 摩尔折射率: 133.2297 cm^3
• 极化性: 51.398777 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.48331
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 4.59
• LOG S: -5.14
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4