(2S,4S)-4-amino-N,N-diethyl-1-(2-fluoro-4-methylbenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 722525
• Molecular Formular: C16H24FN3O3S
• Molecular Mass: 357.4434632
• Monoisotopic Mass: 357.15224086
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1c(cc(cc1)C)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1F)C)N)CC
• InChI: InChI=1S/C16H24FN3O3S/c1-4-19(5-2)16(21)14-9-12(18)10-20(14)24(22,23)15-7-6-11(3)8-13(15)17/h6-8,12,14H,4-5,9-10,18H2,1-3H3/t12-,14-/m0/s1
• InChIKey: SNLKMNPBLJZHHO-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(2-fluoro-4-methylbenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(2-fluoro-4-methylbenzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-[(2-fluoro-4-methylphenyl)sulfonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.966808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.056037
• LogD (pH = 7.4): -0.8330152
• Log P: 0.8779351
• Molar Refractivity: 90.726 cm^3
• Polarizability: 35.678886 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.83
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4