(2S,4R)-N-methyl-4-{4-[(2-phenylacetamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase ID: 627288
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1n(cc(n1)CNC(=O)Cc1ccccc1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N6O2/c1-18-17(25)15-8-14(10-19-15)23-11-13(21-22-23)9-20-16(24)7-12-5-3-2-4-6-12/h2-6,11,14-15,19H,7-10H2,1H3,(H,18,25)(H,20,24)/t14-,15+/m1/s1
• InChIKey: MMTKNDOACOFHIO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-4-{4-[(2-phenylacetamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-4-{4-[(2-phenylacetamido)methyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-4-(4-{[(phenylacetyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5107453
• LogD (pH = 7.4): -2.1179097
• Log P: -0.42887172
• Molar Refractivity: 103.2751 cm^3
• Polarizability: 35.662395 Å^3
• Polar Surface Area: 100.94 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: -1.83
• LOG S: -1.44
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6