8-{[2-(methylsulfanyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 725551
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: n12c(sc(n1)SC)nc(cc2=O)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CSc1nn2c(s1)nc(cc2=O)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C15H19N5O2S2/c1-23-14-18-20-12(22)6-10(17-13(20)24-14)8-19-4-2-15(3-5-19)7-11(21)16-9-15/h6H,2-5,7-9H2,1H3,(H,16,21)
• InChIKey: LKOJCLWOJMXRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(methylsulfanyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(methylsulfanyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(methylthio)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.180134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34534296
• LogD (pH = 7.4): 1.0611522
• Log P: 1.2260641
• 摩尔折射率: 97.2162 cm^3
• 极化性: 36.854965 Å^3
• 极化表面积: 77.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.88
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3