(3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 406888
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(no1)c1ccccc1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O4/c25-16(7-6-15-22-17(23-28-15)12-4-2-1-3-5-12)24-10-13(14(11-24)19(26)27)18-20-8-9-21-18/h1-5,8-9,13-14H,6-7,10-11H2,(H,20,21)(H,26,27)/t13-,14-/m1/s1
• InChIKey: PJCSELIUHABUBW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-(1H-imidazol-2-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2263746
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1908623
• LogD (pH = 7.4): -1.1256119
• Log P: -0.13545652
• Molar Refractivity: 109.5574 cm^3
• Polarizability: 37.916862 Å^3
• Polar Surface Area: 125.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.25
• LOG S: -3.05
• Polar Surface Area: 125.21 Å^2
• Rotatable Bonds: 6