1-cyclohexyl-3-(2-fluorophenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 594945
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1CCN(c2nc(ccc2)C)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C28H33FN4O3/c1-20-8-7-13-24(30-20)31-14-16-32(17-15-31)25(34)18-28(22-11-5-6-12-23(22)29)19-26(35)33(27(28)36)21-9-3-2-4-10-21/h5-8,11-13,21H,2-4,9-10,14-19H2,1H3
• InChIKey: JONWPUZIDOFGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(2-fluorophenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclohexyl-3-(2-fluorophenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclohexyl-3-(2-fluorophenyl)-3-{2-[4-(6-methyl-2-pyridinyl)-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): 1.9056184
• LogD (pH = 7.4): 3.2106483
• Log P: 3.416113
• 摩尔折射率: 134.7579 cm^3
• 极化性: 51.379948 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -7.12
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5