(3R,4R)-4-ethyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3,4-diol

• ChemBase编号: 324515
• 分子式: C12H18N2O3S2
• 平均质量: 302.41292
• 单一同位素质量: 302.07588445
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C12H18N2O3S2/c1-3-12(17)4-5-14(6-9(12)15)10(16)8-7-19-11(13-8)18-2/h7,9,15,17H,3-6H2,1-2H3/t9-,12-/m1/s1
• InChIKey: IHHSWDAHANBUQD-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0592124
• LogD (pH = 7.4): 1.059212
• Log P: 1.0592124
• 摩尔折射率: 75.982 cm^3
• 极化性: 29.373945 Å^3
• 极化表面积: 73.66 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: 2
• Log P: -0.08
• LOG S: -2.65
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3