(3R,4R)-4-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol

• ChemBase编号: 627258
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(nc(s1)OC)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C13H20N2O4S/c1-4-13(18)5-6-15(7-9(13)16)11(17)10-8(2)14-12(19-3)20-10/h9,16,18H,4-7H2,1-3H3/t9-,13-/m1/s1
• InChIKey: LWWULYITRLNZJD-NOZJJQNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15128325
• LogD (pH = 7.4): 0.15128288
• Log P: 0.15128332
• 摩尔折射率: 74.4339 cm^3
• 极化性: 28.79042 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.53
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3