(2S,4S)-4-amino-1-[4-(difluoromethoxy)benzenesulfonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 476047
• Molecular Formular: C13H17F2N3O4S
• Molecular Mass: 349.3535864
• Monoisotopic Mass: 349.09078348
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1ccc(OC(F)F)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1)OC(F)F)N
• InChI: InChI=1S/C13H17F2N3O4S/c1-17-12(19)11-6-8(16)7-18(11)23(20,21)10-4-2-9(3-5-10)22-13(14)15/h2-5,8,11,13H,6-7,16H2,1H3,(H,17,19)/t8-,11-/m0/s1
• InChIKey: MJELTZADXZULGD-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4-(difluoromethoxy)benzenesulfonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[4-(difluoromethoxy)benzenesulfonyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-{[4-(difluoromethoxy)phenyl]sulfonyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0187645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.880366
• LogD (pH = 7.4): -1.657347
• Log P: 0.0536068
• Molar Refractivity: 77.5466 cm^3
• Polarizability: 30.869236 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -3.28
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3