1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 740464
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: c12nc(CC(=O)N3C[C@@H]([C@H](CC3)CO)O)cn1ccs2
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C13H17N3O3S/c17-8-9-1-2-15(7-11(9)18)12(19)5-10-6-16-3-4-20-13(16)14-10/h3-4,6,9,11,17-18H,1-2,5,7-8H2/t9-,11+/m1/s1
• InChIKey: BLZWSEPMSXITHJ-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8109519
• LogD (pH = 7.4): -0.7976007
• Log P: -0.79742765
• 摩尔折射率: 85.8686 cm^3
• 极化性: 28.529095 Å^3
• 极化表面积: 78.07 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: 0.12
• LOG S: -2.77
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3