3-{[1-(propane-2-sulfonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 628512
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)C(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C15H21NO4S/c1-11(2)21(19,20)16-7-6-13(10-16)8-12-4-3-5-14(9-12)15(17)18/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,17,18)
• InChIKey: HVOXJHFIOPNBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(propane-2-sulfonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(propane-2-sulfonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-{[1-(isopropylsulfonyl)pyrrolidin-3-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5299966
• LogD (pH = 7.4): -1.1362684
• Log P: 1.9965899
• Molar Refractivity: 81.2401 cm^3
• Polarizability: 31.999994 Å^3
• Polar Surface Area: 74.68 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: 2.85
• LOG S: -3.9
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4