(2S,4R)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 722148
• Molecular Formular: C15H27N7O2
• Molecular Mass: 337.42058
• Monoisotopic Mass: 337.22262314
• SMILES: n1n(cc(n1)CN(C(=O)NC(C)(C)C)C)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C15H27N7O2/c1-15(2,3)18-14(24)21(5)8-10-9-22(20-19-10)11-6-12(17-7-11)13(23)16-4/h9,11-12,17H,6-8H2,1-5H3,(H,16,23)(H,18,24)/t11-,12+/m1/s1
• InChIKey: MWWMJYTYBUYKOL-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(4-{[[(tert-butylamino)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.662859
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.177284
• LogD (pH = 7.4): -2.784375
• Log P: -1.0954453
• Molar Refractivity: 100.8289 cm^3
• Polarizability: 34.60827 Å^3
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.71
• LOG S: -1.51
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 5