(2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 467206
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1c(noc1N[C@@H]1C[C@H](N(Cc2nc[nH]c2)C1)C(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)Nc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-19-17(26)15-7-13(9-25(15)10-14-8-20-11-21-14)22-18-23-16(24-27-18)12-5-3-2-4-6-12/h2-6,8,11,13,15H,7,9-10H2,1H3,(H,19,26)(H,20,21)(H,22,23,24)/t13-,15+/m1/s1
• InChIKey: LKMAOZQFLNGYRE-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458125
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.35830185
• LogD (pH = 7.4): 1.1465933
• Log P: 1.1962419
• Molar Refractivity: 111.932 cm^3
• Polarizability: 38.17364 Å^3
• Polar Surface Area: 111.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.21
• LOG S: -3.0
• Polar Surface Area: 111.97 Å^2
• Rotatable Bonds: 6