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

• ChemBase编号: 546008
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2nc(ccc2)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C28H34N4O3/c1-20-8-3-6-12-23(20)28(19-26(34)32(27(28)35)22-10-4-5-11-22)18-25(33)31-16-14-30(15-17-31)24-13-7-9-21(2)29-24/h3,6-9,12-13,22H,4-5,10-11,14-19H2,1-2H3
• InChIKey: ZPSXQBGYUYUKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8317692
• LogD (pH = 7.4): 3.136799
• Log P: 3.3422637
• 摩尔折射率: 134.9817 cm^3
• 极化性: 51.62132 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: 2.9
• LOG S: -6.81
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5