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

• ChemBase编号: 415845
• 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(c2ccc(cc2)OC)CC1)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C28H32FN3O4/c1-36-22-12-10-20(11-13-22)30-14-16-31(17-15-30)25(33)18-28(23-8-4-5-9-24(23)29)19-26(34)32(27(28)35)21-6-2-3-7-21/h4-5,8-13,21H,2-3,6-7,14-19H2,1H3
• InChIKey: ARYILIKZFPAAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-fluorophenyl)-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-fluorophenyl)-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-fluorophenyl)-3-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-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): 3.2924962
• LogD (pH = 7.4): 3.305549
• Log P: 3.3057177
• 摩尔折射率: 133.872 cm^3
• 极化性: 51.193882 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: -5.95
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5