(3R)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 705894
• 分子式: C16H14FN3O2S
• 平均质量: 331.3646632
• 单一同位素质量: 331.07907592
• SMILES: n12c(C(=O)N3C[C@@H](CC3)O)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3O2S/c17-11-3-1-10(2-4-11)13-8-20-14(9-23-16(20)18-13)15(22)19-6-5-12(21)7-19/h1-4,8-9,12,21H,5-7H2/t12-/m1/s1
• InChIKey: IYNYRHAHNCZJDY-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3R)-1-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4435171
• LogD (pH = 7.4): 1.4451015
• Log P: 1.4451218
• 摩尔折射率: 96.1012 cm^3
• 极化性: 32.72432 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 1.49
• LOG S: -4.72
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2