5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 414758
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: c1(nc2c(cn1)cccc2)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCN(CC2)c2ncc3c(n2)cccc3)CCC(=O)N1
• InChI: InChI=1S/C27H31N5O2S/c1-35-22-8-6-20(7-9-22)18-27(12-10-24(33)30-27)13-11-25(34)31-14-16-32(17-15-31)26-28-19-21-4-2-3-5-23(21)29-26/h2-9,19H,10-18H2,1H3,(H,30,33)
• InChIKey: MQXBPUZLWSUNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-[4-(methylthio)benzyl]-5-{3-oxo-3-[4-(2-quinazolinyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.037713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5518517
• LogD (pH = 7.4): 3.5581067
• Log P: 3.5581872
• 摩尔折射率: 140.3359 cm^3
• 极化性: 54.725174 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.77
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6