(2S,4R)-4-amino-N,N-diethyl-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 816414
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)N)CC
• InChI: InChI=1S/C17H24F3N3O2/c1-3-22(4-2)16(24)15-9-13(21)11-23(15)10-12-5-7-14(8-6-12)25-17(18,19)20/h5-8,13,15H,3-4,9-11,21H2,1-2H3/t13-,15+/m1/s1
• InChIKey: MFWXWUNRKLGXAQ-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6176528
• LogD (pH = 7.4): 0.59701484
• Log P: 2.5409372
• 摩尔折射率: 85.1301 cm^3
• 极化性: 34.03628 Å^3
• 极化表面积: 58.8 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: 3.05
• LOG S: -4.42
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6