(3R,4R)-4-ethyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3,4-diol

• ChemBase编号: 818695
• 分子式: C12H21N3O2S
• 平均质量: 271.37904
• 单一同位素质量: 271.13544793
• SMILES: c1(sc(nn1)CCC)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCCc1nnc(s1)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C12H21N3O2S/c1-3-5-10-13-14-11(18-10)15-7-6-12(17,4-2)9(16)8-15/h9,16-17H,3-8H2,1-2H3/t9-,12-/m1/s1
• InChIKey: RZRPJLDPHNQCJS-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.382408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2396011
• LogD (pH = 7.4): 1.2396183
• Log P: 1.239619
• 摩尔折射率: 72.9433 cm^3
• 极化性: 27.286219 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.93
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4