1-(cyclohexylmethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 341931
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C)c1ccccc1)CC1CCCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H33N3O3/c1-25-12-14-26(15-13-25)21(28)16-24(20-10-6-3-7-11-20)17-22(29)27(23(24)30)18-19-8-4-2-5-9-19/h3,6-7,10-11,19H,2,4-5,8-9,12-18H2,1H3
• InChIKey: SFBLOUIBCLXCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(cyclohexylmethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(cyclohexylmethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.605452
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6241433
• LogD (pH = 7.4): 2.026328
• Log P: 2.1891484
• 摩尔折射率: 116.0257 cm^3
• 极化性: 45.305214 Å^3
• 极化表面积: 60.93 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: 3.79
• LOG S: -3.26
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5