(2S,4R)-1-methyl-N-(propan-2-yl)-4-{2-[2-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxamide

• ChemBase编号: 437338
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O2/c1-11(2)22-17(26)15-9-13(10-24(15)3)23-16(25)8-12-6-4-5-7-14(12)18(19,20)21/h4-7,11,13,15H,8-10H2,1-3H3,(H,22,26)(H,23,25)/t13-,15+/m1/s1
• InChIKey: YDCCTZRTUMMHEX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-methyl-N-(propan-2-yl)-4-{2-[2-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-methyl-4-{2-[2-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-methyl-4-({[2-(trifluoromethyl)phenyl]acetyl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.912148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36690888
• LogD (pH = 7.4): 1.640052
• Log P: 1.7524785
• 摩尔折射率: 92.3601 cm^3
• 极化性: 34.88832 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6