(2S,4S)-4-amino-N-methyl-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 684878
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(c1ccc(CN2[C@H](C(=O)NC)C[C@@H](C2)N)cc1)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)S(=O)(=O)NC)N
• InChI: InChI=1S/C14H22N4O3S/c1-16-14(19)13-7-11(15)9-18(13)8-10-3-5-12(6-4-10)22(20,21)17-2/h3-6,11,13,17H,7-9,15H2,1-2H3,(H,16,19)/t11-,13-/m0/s1
• InChIKey: GYBHQTWJHLMSDG-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-methyl-1-{4-[(methylamino)sulfonyl]benzyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2383
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9941325
• LogD (pH = 7.4): -2.9274836
• Log P: -1.2707744
• Molar Refractivity: 84.7205 cm^3
• Polarizability: 33.88916 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.69
• LOG S: -2.3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4