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

• ChemBase ID: 779227
• Molecular Formular: C15H21F3N4O
• Molecular Mass: 330.3486496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N,N-diethyl-1-[5-(trifluoromethyl)pyridin-2-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.456278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4715891
• LogD (pH = 7.4): -0.6155641
• Log P: 1.5311064
• Molar Refractivity: 82.076 cm^3
• Polarizability: 30.275076 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.78
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5