(3R,4R)-4-(hydroxymethyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol

• ChemBase编号: 786256
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H15N3O3S/c16-7-8-1-2-14(6-10(8)17)11(18)9-5-15-3-4-19-12(15)13-9/h3-5,8,10,16-17H,1-2,6-7H2/t8-,10+/m1/s1
• InChIKey: KAKZZPMIFBAUCH-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77762467
• LogD (pH = 7.4): -0.7775935
• Log P: -0.777593
• 摩尔折射率: 81.8172 cm^3
• 极化性: 26.514002 Å^3
• 极化表面积: 78.07 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: -0.47
• LOG S: -2.16
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2