(2S,4S,5R)-4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase ID: 486958
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCCc1nc[nH]c1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O3/c1-19(18(25)26)10-15(16(23(19)2)13-6-4-3-5-7-13)17(24)21-9-8-14-11-20-12-22-14/h3-7,11-12,15-16H,8-10H2,1-2H3,(H,20,22)(H,21,24)(H,25,26)/t15-,16-,19-/m0/s1
• InChIKey: NQKOOIOXYDRVQP-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4493332
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2956722
• LogD (pH = 7.4): -1.557827
• Log P: -1.5213048
• Molar Refractivity: 96.9045 cm^3
• Polarizability: 37.68058 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: 0.55
• LOG S: -4.34
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6