3-({1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 836425
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-18(2)24(22,23)10-4-8-19-9-7-15(13-19)11-14-5-3-6-16(12-14)17(20)21/h3,5-6,12,15H,4,7-11,13H2,1-2H3,(H,20,21)
• InChIKey: SLMCIDKDTYQYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-[(1-{3-[(dimethylamino)sulfonyl]propyl}-3-pyrrolidinyl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9022684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5877461
• LogD (pH = 7.4): -1.5873528
• Log P: -1.5818677
• Molar Refractivity: 94.8334 cm^3
• Polarizability: 37.12462 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.0
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7