(2S,3R)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide

• ChemBase ID: 671989
• Molecular Formular: C16H17F2N3O3
• Molecular Mass: 337.3212864
• Monoisotopic Mass: 337.12379786
• SMILES: c1(c(CNC(=O)[C@H]([C@H](O)C)N)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1cccnc1Oc1ccc(cc1F)F)N)O
• InChI: InChI=1S/C16H17F2N3O3/c1-9(22)14(19)15(23)21-8-10-3-2-6-20-16(10)24-13-5-4-11(17)7-12(13)18/h2-7,9,14,22H,8,19H2,1H3,(H,21,23)/t9-,14+/m1/s1
• InChIKey: PWDFUTSXXFCKPT-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide
• Synonyms: N~1~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-L-threoninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.269704
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.233596
• LogD (pH = 7.4): 0.46006858
• Log P: 1.0946364
• Molar Refractivity: 82.6215 cm^3
• Polarizability: 31.771084 Å^3
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.59
• LOG S: -2.16
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 6