methyl (2S,4R)-4-(2-methylpropanamido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 489629
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(C)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)C(C)C
• InChI: InChI=1S/C18H23F3N2O3/c1-11(2)16(24)22-13-8-15(17(25)26-3)23(10-13)9-12-6-4-5-7-14(12)18(19,20)21/h4-7,11,13,15H,8-10H2,1-3H3,(H,22,24)/t13-,15+/m1/s1
• InChIKey: YSEARSOLMJTEEG-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-methylpropanamido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-methylpropanamido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-(isobutyrylamino)-1-[2-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.994453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7043104
• LogD (pH = 7.4): 2.8398776
• Log P: 2.8419116
• 摩尔折射率: 90.335 cm^3
• 极化性: 34.47692 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4