2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 522738
• 分子式: C12H20N4O2S2
• 平均质量: 316.4428
• 单一同位素质量: 316.1027679
• SMILES: s1c(nnc1N)SCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C12H20N4O2S2/c1-3-8-6-16(5-4-12(8,2)18)9(17)7-19-11-15-14-10(13)20-11/h8,18H,3-7H2,1-2H3,(H2,13,14)/t8-,12+/m0/s1
• InChIKey: PXRYEPQXUKNEOL-QPUJVOFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.57
• LOG S: -2.85
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.24566884
• LogD (pH = 7.4): 0.24567044
• Log P: 0.24567051
• 摩尔折射率: 83.0228 cm^3
• 极化性: 31.067146 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.2593975
• 质子受体: 5
• 质子供体: 2