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

• ChemBase编号: 334555
• 分子式: C27H29F2N3O3
• 平均质量: 481.5342664
• 单一同位素质量: 481.21769824
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2c(F)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2ccccc2F)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H29F2N3O3/c28-20-7-5-6-19(16-20)27(18-25(34)32(26(27)35)21-8-1-2-9-21)17-24(33)31-14-12-30(13-15-31)23-11-4-3-10-22(23)29/h3-7,10-11,16,21H,1-2,8-9,12-15,17-18H2
• InChIKey: GGKFDEUFXBUZFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6060905
• LogD (pH = 7.4): 3.606091
• Log P: 3.606091
• 摩尔折射率: 127.6252 cm^3
• 极化性: 48.37112 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -6.78
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5