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

• ChemBase编号: 751744
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)sc(nc1)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C12H18N2O3S/c1-3-12(17)4-5-14(7-10(12)15)11(16)9-6-13-8(2)18-9/h6,10,15,17H,3-5,7H2,1-2H3/t10-,12-/m1/s1
• InChIKey: CQKPASOREMPEBQ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(2-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38372275
• LogD (pH = 7.4): -0.38360283
• Log P: -0.38360086
• 摩尔折射率: 68.3466 cm^3
• 极化性: 26.223574 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.82
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2