(2S)-N-[4-(3-fluorophenyl)phenyl]-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 639964
• Molecular Formular: C23H25FN4O
• Molecular Mass: 392.4692032
• Monoisotopic Mass: 392.20123966
• SMILES: C(=O)([C@H]1N(CCCn2cncc2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1CCCn1cncc1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O/c24-20-5-1-4-19(16-20)18-7-9-21(10-8-18)26-23(29)22-6-2-13-28(22)14-3-12-27-15-11-25-17-27/h1,4-5,7-11,15-17,22H,2-3,6,12-14H2,(H,26,29)/t22-/m0/s1
• InChIKey: QJGMAXBAIOKXNL-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[3-(imidazol-1-yl)propyl]pyrrolidine-2-carboxamide
• Synonyms: N-(3'-fluorobiphenyl-4-yl)-1-[3-(1H-imidazol-1-yl)propyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33897296
• LogD (pH = 7.4): 2.5758867
• Log P: 3.4770224
• Molar Refractivity: 113.7948 cm^3
• Polarizability: 43.979305 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -4.1
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7