(3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 347026
• Molecular Formular: C15H19FN2O5S
• Molecular Mass: 358.3851632
• Monoisotopic Mass: 358.09987094
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCS(=O)(=O)N)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H19FN2O5S/c16-11-4-1-3-10(7-11)12-8-18(9-13(12)15(20)21)14(19)5-2-6-24(17,22)23/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,20,21)(H2,17,22,23)/t12-,13+/m0/s1
• InChIKey: JIUOVDYLZOFLKP-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[4-(aminosulfonyl)butanoyl]-4-(3-fluorophenyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8549628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.962201
• LogD (pH = 7.4): -3.549363
• Log P: -0.31306535
• Molar Refractivity: 83.7552 cm^3
• Polarizability: 33.07965 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -3.37
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 6