1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 485457
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C13H20N2O3S/c1-3-13(18)4-5-15(7-11(13)16)12(17)6-10-8-19-9(2)14-10/h8,11,16,18H,3-7H2,1-2H3/t11-,13-/m1/s1
• InChIKey: KQYDTLYWBCCXCP-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (3R*,4R*)-4-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1513819
• LogD (pH = 7.4): -0.15004213
• Log P: -0.15002456
• 摩尔折射率: 72.2419 cm^3
• 极化性: 28.234457 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: 0.16
• LOG S: -2.72
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3