(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(1H-imidazol-2-ylmethyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 456215
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCc1ncc[nH]1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C19H23FN4O3/c1-3-19(18(26)27)10-14(17(25)23-11-15-21-8-9-22-15)16(24(19)2)12-4-6-13(20)7-5-12/h4-9,14,16H,3,10-11H2,1-2H3,(H,21,22)(H,23,25)(H,26,27)/t14-,16-,19-/m0/s1
• InChIKey: YXFAMZOQQYDDCT-QOKNQOGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(1H-imidazol-2-ylmethyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(1H-imidazol-2-ylmethyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-{[(1H-imidazol-2-ylmethyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.350608
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.718938
• LogD (pH = 7.4): -1.1111355
• Log P: -1.0973783
• Molar Refractivity: 96.7947 cm^3
• Polarizability: 37.3921 Å^3
• Polar Surface Area: 98.32 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: 0.9
• LOG S: -4.77
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6