3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 427052
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C1CCCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCC1)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C28H34N4O3/c1-21-7-2-5-11-24(21)28(18-26(34)32(27(28)35)20-22-8-6-12-29-19-22)17-25(33)31-15-13-30(14-16-31)23-9-3-4-10-23/h2,5-8,11-12,19,23H,3-4,9-10,13-18,20H2,1H3
• InChIKey: USGFTJMIVBWQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-3-(2-methylphenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12703195
• LogD (pH = 7.4): 1.7117862
• Log P: 2.449789
• 摩尔折射率: 134.1908 cm^3
• 极化性: 52.07837 Å^3
• 极化表面积: 73.82 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.47
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6