(2S)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pentanamide

• ChemBase ID: 851237
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(c(CNC(=O)[C@@H](N)CCC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cccnc1Oc1ccccc1F)N
• InChI: InChI=1S/C17H20FN3O2/c1-2-6-14(19)16(22)21-11-12-7-5-10-20-17(12)23-15-9-4-3-8-13(15)18/h3-5,7-10,14H,2,6,11,19H2,1H3,(H,21,22)/t14-/m0/s1
• InChIKey: JYVSNIAVHJHTJV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pentanamide
• IUPAC Traditional name: (2S)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pentanamide
• Synonyms: N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-L-norvalinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1341744
• LogD (pH = 7.4): 1.4759206
• Log P: 2.5493605
• Molar Refractivity: 85.5676 cm^3
• Polarizability: 33.205704 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.91
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7