(2S,4R)-4-amino-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 453787
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)COc1ccc(nc1CC)C)N
• InChI: InChI=1S/C16H24N4O3/c1-4-12-14(6-5-10(2)19-12)23-9-15(21)20-8-11(17)7-13(20)16(22)18-3/h5-6,11,13H,4,7-9,17H2,1-3H3,(H,18,22)/t11-,13+/m1/s1
• InChIKey: KYYUUFRJBWABPX-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.617191
• LogD (pH = 7.4): -2.8177972
• Log P: -1.0625378
• Molar Refractivity: 84.9396 cm^3
• Polarizability: 33.456467 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.64
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5