(2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 552607
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C15H18F3N3O2/c1-2-20-13(22)12-7-11(19)8-21(12)14(23)9-3-5-10(6-4-9)15(16,17)18/h3-6,11-12H,2,7-8,19H2,1H3,(H,20,22)/t11-,12+/m1/s1
• InChIKey: CMNJJBLNLSLADG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.634836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1758544
• LogD (pH = 7.4): -0.9737897
• Log P: 0.7637858
• 摩尔折射率: 78.7173 cm^3
• 极化性: 29.244068 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.6
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3