7-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-(methylsulfanyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 604185
• 分子式: C13H18N4O3S2
• 平均质量: 342.43702
• 单一同位素质量: 342.08203246
• SMILES: n12c(sc(n1)SC)nc(cc2=O)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CSc1nn2c(s1)nc(cc2=O)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H18N4O3S2/c1-13(20)3-4-16(7-9(13)18)6-8-5-10(19)17-11(14-8)22-12(15-17)21-2/h5,9,18,20H,3-4,6-7H2,1-2H3/t9-,13+/m0/s1
• InChIKey: KVAAJTDDINMSQF-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-(methylsulfanyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-(methylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-(methylthio)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 13.479671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.005523541
• LogD (pH = 7.4): 0.87939984
• Log P: 0.91810703
• 摩尔折射率: 89.0114 cm^3
• 极化性: 33.952595 Å^3
• 极化表面积: 88.73 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.9
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 3