(2S,4R)-4-amino-N,N-diethyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 779227
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1ccc(cn1)C(F)(F)F)N)CC
• InChI: InChI=1S/C15H21F3N4O/c1-3-21(4-2)14(23)12-7-11(19)9-22(12)13-6-5-10(8-20-13)15(16,17)18/h5-6,8,11-12H,3-4,7,9,19H2,1-2H3/t11-,12+/m1/s1
• InChIKey: IYDBYWFFKZRPED-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[5-(trifluoromethyl)pyridin-2-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.456278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4715891
• LogD (pH = 7.4): -0.6155641
• Log P: 1.5311064
• 摩尔折射率: 82.076 cm^3
• 极化性: 30.275076 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 1.37
• LOG S: -2.78
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5