2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one

• ChemBase编号: 415106
• 分子式: C14H20N2O2S2
• 平均质量: 312.4508
• 单一同位素质量: 312.09661989
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C14H20N2O2S2/c1-2-19-14-15-9(8-20-14)5-13(18)16-10-3-4-11(16)7-12(17)6-10/h8,10-12,17H,2-7H2,1H3/t10-,11+,12+
• InChIKey: ZYILBGHAMUGLND-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• 别名: (3-endo)-8-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.15911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7049179
• LogD (pH = 7.4): 1.7049348
• Log P: 1.7049351
• 摩尔折射率: 81.4533 cm^3
• 极化性: 31.84698 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.16
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4