(2S,4S)-4-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 462925
• 分子式: C14H17F4N3O
• 平均质量: 319.2978928
• 单一同位素质量: 319.13077506
• SMILES: N1([C@H](C(=O)NCc2cc(C(F)(F)F)cc(c2)F)C[C@@H](C1)N)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F4N3O/c1-21-7-11(19)5-12(21)13(22)20-6-8-2-9(14(16,17)18)4-10(15)3-8/h2-4,11-12H,5-7,19H2,1H3,(H,20,22)/t11-,12-/m0/s1
• InChIKey: YVLSELRIETXRJB-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.948462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9577838
• LogD (pH = 7.4): -0.75111747
• Log P: 1.1930841
• 摩尔折射率: 73.856 cm^3
• 极化性: 27.638021 Å^3
• 极化表面积: 58.36 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: 0.45
• LOG S: -1.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4