(3R)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 478165
• 分子式: C17H14F3N3O2S
• 平均质量: 381.3721696
• 单一同位素质量: 381.07588236
• SMILES: n12c(C(=O)N3C[C@@H](CC3)O)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O2S/c18-17(19,20)11-3-1-10(2-4-11)13-8-23-14(9-26-16(23)21-13)15(25)22-6-5-12(24)7-22/h1-4,8-9,12,24H,5-7H2/t12-/m1/s1
• InChIKey: OWYYQIJZXQVFQB-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-ol
• 别名: (3R)-1-({6-[4-(trifluoromethyl)phenyl]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): 2.1786742
• LogD (pH = 7.4): 2.1802483
• Log P: 2.1802683
• 摩尔折射率: 101.8585 cm^3
• 极化性: 34.16886 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 2.23
• LOG S: -5.81
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2