N-{[(2S,4S)-4-fluoro-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-2-phenylacetamide

• ChemBase ID: 457785
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1([C@@H](C[C@@H](C1)F)CNC(=O)Cc1ccccc1)C(=O)CCCn1ncnc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCCn1cncn1)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C19H24FN5O2/c20-16-10-17(11-22-18(26)9-15-5-2-1-3-6-15)25(12-16)19(27)7-4-8-24-14-21-13-23-24/h1-3,5-6,13-14,16-17H,4,7-12H2,(H,22,26)/t16-,17-/m0/s1
• InChIKey: VJAGBGCGJWYWLF-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-2-phenylacetamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-2-phenylacetamide
• Synonyms: N-({(2S,4S)-4-fluoro-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42356905
• LogD (pH = 7.4): 0.4238112
• Log P: 0.4238143
• Molar Refractivity: 110.2426 cm^3
• Polarizability: 37.54237 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -2.95
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8