3-{[1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 448534
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H22N2O5S/c17-24(22,23)8-2-5-15(19)18-7-6-13(11-18)9-12-3-1-4-14(10-12)16(20)21/h1,3-4,10,13H,2,5-9,11H2,(H,20,21)(H2,17,22,23)
• InChIKey: MLWVPXHTIWHQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-({1-[4-(aminosulfonyl)butanoyl]-3-pyrrolidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1988611
• LogD (pH = 7.4): -2.865145
• Log P: 0.26773232
• Molar Refractivity: 89.3101 cm^3
• Polarizability: 35.105587 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.9
• LOG S: -2.55
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 7