(2S,4S)-4-amino-N-ethyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 657922
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C(F)(F)F)N
• InChI: InChI=1S/C15H20F3N3O/c1-2-20-14(22)13-7-11(19)9-21(13)8-10-5-3-4-6-12(10)15(16,17)18/h3-6,11,13H,2,7-9,19H2,1H3,(H,20,22)/t11-,13-/m0/s1
• InChIKey: RXSIGNGSGPCZQT-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[2-(trifluoromethyl)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.93062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.597268
• LogD (pH = 7.4): -0.53032666
• Log P: 1.4071901
• 摩尔折射率: 78.3882 cm^3
• 极化性: 29.641226 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4