methyl (2S,4R)-4-(1,3-thiazole-5-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 448681
• 分子式: C18H18F3N3O3S
• 平均质量: 413.4140296
• 单一同位素质量: 413.10209711
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2scnc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)c1cncs1
• InChI: InChI=1S/C18H18F3N3O3S/c1-27-17(26)14-6-12(23-16(25)15-7-22-10-28-15)9-24(14)8-11-4-2-3-5-13(11)18(19,20)21/h2-5,7,10,12,14H,6,8-9H2,1H3,(H,23,25)/t12-,14+/m1/s1
• InChIKey: BICXXCWMHDGGDM-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(1,3-thiazole-5-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(1,3-thiazole-5-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(1,3-thiazol-5-ylcarbonyl)amino]-1-[2-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.728931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2023838
• LogD (pH = 7.4): 2.2432475
• Log P: 2.243796
• 摩尔折射率: 96.7966 cm^3
• 极化性: 36.27299 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5