(2S,4S)-4-(3,5-difluorobenzamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 763873
• Molecular Formular: C17H19F2N5O2
• Molecular Mass: 363.3618664
• Monoisotopic Mass: 363.15068131
• SMILES: N1([C@H](C(=O)NCc2ncc[nH]2)C[C@H](NC(=O)c2cc(cc(c2)F)F)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ncc[nH]1)NC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N5O2/c1-24-9-13(23-16(25)10-4-11(18)6-12(19)5-10)7-14(24)17(26)22-8-15-20-2-3-21-15/h2-6,13-14H,7-9H2,1H3,(H,20,21)(H,22,26)(H,23,25)/t13-,14-/m0/s1
• InChIKey: MSDVLZCULUPVOP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3,5-difluorobenzamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3,5-difluorobenzamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(3,5-difluorobenzoyl)amino]-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50652
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.427723
• LogD (pH = 7.4): 0.02589406
• Log P: 0.08565503
• Molar Refractivity: 90.4948 cm^3
• Polarizability: 33.954834 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.21
• LOG S: -2.98
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5