(2R)-2-cyclohexyl-2-hydroxy-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide

• ChemBase编号: 692894
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](C(=O)NCc1nc2n(c1)nc(s2)C)C1CCCCC1
• InChI: InChI=1S/C14H20N4O2S/c1-9-17-18-8-11(16-14(18)21-9)7-15-13(20)12(19)10-5-3-2-4-6-10/h8,10,12,19H,2-7H2,1H3,(H,15,20)/t12-/m1/s1
• InChIKey: KFNDFJCOKQPTKE-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.530498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4391332
• LogD (pH = 7.4): 1.4408158
• Log P: 1.4408404
• 摩尔折射率: 100.6373 cm^3
• 极化性: 30.60576 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.61
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 4