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

• ChemBase编号: 502553
• 分子式: C27H28ClFN2O3
• 平均质量: 482.9742232
• 单一同位素质量: 482.17724867
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C27H28ClFN2O3/c28-23-8-4-3-7-22(23)27(16-25(33)31(26(27)34)21-5-1-2-6-21)15-24(32)30-14-13-19(17-30)18-9-11-20(29)12-10-18/h3-4,7-12,19,21H,1-2,5-6,13-17H2
• InChIKey: HCJWDZXDMAOPGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.233768
• LogD (pH = 7.4): 4.233768
• Log P: 4.233768
• 摩尔折射率: 127.7726 cm^3
• 极化性: 49.4063 Å^3
• 极化表面积: 57.69 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: 4.61
• LOG S: -7.43
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5