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

• ChemBase编号: 390556
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCC1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C28H34N4O3/c1-21-6-2-5-9-24(21)28(19-26(34)32(27(28)35)20-22-10-12-29-13-11-22)18-25(33)31-16-14-30(15-17-31)23-7-3-4-8-23/h2,5-6,9-13,23H,3-4,7-8,14-20H2,1H3
• InChIKey: OPFYSMHREDEBPM-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-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-3-(2-methylphenyl)-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16470379
• LogD (pH = 7.4): 1.7111712
• Log P: 2.449789
• 摩尔折射率: 134.1908 cm^3
• 极化性: 52.07811 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: -3.5
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6