[(2S,4R)-4-(dimethylamino)-1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 843879
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1csc2n1cc(n2)c1ccccc1F)N(C)C
• InChI: InChI=1S/C19H21FN4O2S/c1-22(2)12-7-13(10-25)23(8-12)18(26)17-11-27-19-21-16(9-24(17)19)14-5-3-4-6-15(14)20/h3-6,9,11-13,25H,7-8,10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: KMIGUIGQJUBELX-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3524146
• LogD (pH = 7.4): 0.40017712
• Log P: 1.5235333
• 摩尔折射率: 113.7905 cm^3
• 极化性: 39.76093 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 1.6
• LOG S: -3.4
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4