(2S,4S)-4-amino-N-methyl-1-[(E)-2-phenylethenesulfonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 824934
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)/C=C/c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)/C=C/c1ccccc1)N
• InChI: InChI=1S/C14H19N3O3S/c1-16-14(18)13-9-12(15)10-17(13)21(19,20)8-7-11-5-3-2-4-6-11/h2-8,12-13H,9-10,15H2,1H3,(H,16,18)/b8-7+/t12-,13-/m0/s1
• InChIKey: ICVRSBAQEHRAFK-FVWNJDPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-[(E)-2-phenylethenesulfonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-[(E)-2-phenylethenesulfonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-methyl-1-{[(E)-2-phenylvinyl]sulfonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4284947
• LogD (pH = 7.4): -2.2054844
• Log P: -0.49451944
• Molar Refractivity: 80.851 cm^3
• Polarizability: 32.22521 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -2.19
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3