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

• ChemBase ID: 527615
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(NCc1nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-3-5-14(6-4-11)26(24,25)19-8-12-10-22(21-20-12)13-7-15(18-9-13)16(23)17-2/h3-6,10,13,15,18-19H,7-9H2,1-2H3,(H,17,23)/t13-,15+/m1/s1
• InChIKey: LUBJDWJRGNMAHW-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.405827
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2214346
• LogD (pH = 7.4): -1.8275632
• Log P: -0.3191972
• Molar Refractivity: 107.3444 cm^3
• Polarizability: 37.85797 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.98
• LOG S: -2.43
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 5