(2S)-1-{4-[(2,2-difluoroethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 586421
• Molecular Formular: C14H16F2N2O5S
• Molecular Mass: 362.3490464
• Monoisotopic Mass: 362.07479906
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)CCC1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)O)F
• InChI: InChI=1S/C14H16F2N2O5S/c15-12(16)8-17-13(19)9-3-5-10(6-4-9)24(22,23)18-7-1-2-11(18)14(20)21/h3-6,11-12H,1-2,7-8H2,(H,17,19)(H,20,21)/t11-/m0/s1
• InChIKey: NFODBFASGFCLIC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{4-[(2,2-difluoroethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{4-[(2,2-difluoroethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(4-{[(2,2-difluoroethyl)amino]carbonyl}phenyl)sulfonyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7661943
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.007141
• LogD (pH = 7.4): -2.8335855
• Log P: 0.66301787
• Molar Refractivity: 79.9157 cm^3
• Polarizability: 30.91728 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.41
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4