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

• ChemBase编号: 676866
• 分子式: C17H17F3N4O3S
• 平均质量: 414.4020896
• 单一同位素质量: 414.09734608
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2nsnc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)c1nsnc1
• InChI: InChI=1S/C17H17F3N4O3S/c1-27-16(26)14-6-12(22-15(25)13-7-21-28-23-13)9-24(14)8-10-3-2-4-11(5-10)17(18,19)20/h2-5,7,12,14H,6,8-9H2,1H3,(H,22,25)/t12-,14-/m0/s1
• InChIKey: YNLKMHYQLYCWEN-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.662032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1727355
• LogD (pH = 7.4): 2.2202044
• Log P: 2.2208657
• 摩尔折射率: 96.2083 cm^3
• 极化性: 35.51818 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.21
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5