6-(2-fluorophenyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 634119
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: n12c(C(=O)N[C@H]3CN(C[C@@H]3O)C(C)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1csc2n1cc(n2)c1ccccc1F)C(C)C
• InChI: InChI=1S/C19H21FN4O2S/c1-11(2)23-7-15(17(25)9-23)21-18(26)16-10-27-19-22-14(8-24(16)19)12-5-3-4-6-13(12)20/h3-6,8,10-11,15,17,25H,7,9H2,1-2H3,(H,21,26)/t15-,17-/m0/s1
• InChIKey: JUCJUQQGFPQUDD-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.11896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2950563
• LogD (pH = 7.4): 1.4437019
• Log P: 2.0132806
• 摩尔折射率: 113.1958 cm^3
• 极化性: 39.760998 Å^3
• 极化表面积: 69.87 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: 3.12
• LOG S: -4.7
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 4