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

• ChemBase编号: 835344
• 分子式: C12H17N3O2S2
• 平均质量: 299.41228
• 单一同位素质量: 299.0762188
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)C(=O)CSc1sc(nn1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C12H17N3O2S2/c1-7-13-14-12(19-7)18-6-11(17)15-8-2-3-9(15)5-10(16)4-8/h8-10,16H,2-6H2,1H3/t8-,9+,10+
• InChIKey: BCYPAPOEWIBUNS-MYJAWHEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16572838
• LogD (pH = 7.4): -0.16572613
• Log P: -0.1657261
• 摩尔折射率: 76.5156 cm^3
• 极化性: 29.124943 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.59
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3