(2S)-1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 671738
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O2S/c17-16(18,19)10-5-3-9(4-6-10)14-21-11(8-25-14)15(24)22-7-1-2-12(22)13(20)23/h3-6,8,12H,1-2,7H2,(H2,20,23)/t12-/m0/s1
• InChIKey: TXERJAYFGJGPJX-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}pyrrolidine-2-carboxamide
• 别名: 1-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.243722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5072942
• LogD (pH = 7.4): 2.5072944
• Log P: 2.5072944
• 摩尔折射率: 96.0346 cm^3
• 极化性: 32.14862 Å^3
• 极化表面积: 76.29 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4