(2S,4S,5R)-5-(2-chlorophenyl)-4-[(1H-imidazol-2-ylmethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 836968
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1ncc[nH]1)c1c(Cl)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O)NCc1ncc[nH]1
• InChI: InChI=1S/C18H21ClN4O3/c1-18(17(25)26)9-12(16(24)22-10-14-20-7-8-21-14)15(23(18)2)11-5-3-4-6-13(11)19/h3-8,12,15H,9-10H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)/t12-,15-,18-/m0/s1
• InChIKey: PRNPVTNWXHYXLE-QITLCBANSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 0.91
• LOG S: -4.79

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.2892956
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7738084
• LogD (pH = 7.4): -1.1675432
• Log P: -1.1650709
• Molar Refractivity: 96.8591 cm^3
• Polarizability: 37.751328 Å^3
• Polar Surface Area: 98.32 Å^2