5-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 320404
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(N2CCN(C(=O)CCC3(NC(=O)CC3)Cc3ccc(SC)cc3)CC2)nc(cnc1C)C
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCN(CC2)c2nc(C)cnc2C)CCC(=O)N1
• InChI: InChI=1S/C25H33N5O2S/c1-18-17-26-19(2)24(27-18)30-14-12-29(13-15-30)23(32)9-11-25(10-8-22(31)28-25)16-20-4-6-21(33-3)7-5-20/h4-7,17H,8-16H2,1-3H3,(H,28,31)
• InChIKey: FKEDMLQPBXXCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{3-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-3-oxopropyl}-5-[4-(methylthio)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.065697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8488727
• LogD (pH = 7.4): 1.8494303
• Log P: 1.8494375
• 摩尔折射率: 132.8301 cm^3
• 极化性: 50.744713 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: 1.83
• LOG S: -4.32
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6