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

• ChemBase编号: 358690
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2c(OC)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C28H32FN3O4/c1-36-24-12-5-4-11-23(24)30-13-15-31(16-14-30)25(33)18-28(20-7-6-8-21(29)17-20)19-26(34)32(27(28)35)22-9-2-3-10-22/h4-8,11-12,17,22H,2-3,9-10,13-16,18-19H2,1H3
• InChIKey: YHUPSFHJZGTPRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3054883
• LogD (pH = 7.4): 3.3057148
• Log P: 3.3057177
• 摩尔折射率: 133.872 cm^3
• 极化性: 51.19612 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -6.64
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5