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

• ChemBase编号: 324171
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2nonc2C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nonc1C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O4/c1-17-7-3-6-10-20(17)25(16-22(32)30(24(25)33)19-8-4-5-9-19)15-21(31)28-11-13-29(14-12-28)23-18(2)26-34-27-23/h3,6-7,10,19H,4-5,8-9,11-16H2,1-2H3
• InChIKey: ISLWOOMUGKEFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1487813
• LogD (pH = 7.4): 2.1487815
• Log P: 2.1487815
• 摩尔折射率: 127.5092 cm^3
• 极化性: 47.680286 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -5.37
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5