2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 590542
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: S(=O)(=O)(c1ccc(CN2CC(c3c(C(=O)O)cccc3)CC2)cc1)C
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H21NO4S/c1-25(23,24)16-8-6-14(7-9-16)12-20-11-10-15(13-20)17-4-2-3-5-18(17)19(21)22/h2-9,15H,10-13H2,1H3,(H,21,22)
• InChIKey: BNBPOGXQZKRCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-{1-[4-(methylsulfonyl)benzyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6620953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2953289
• LogD (pH = 7.4): -0.612032
• Log P: -0.30193958
• Molar Refractivity: 97.9681 cm^3
• Polarizability: 38.15229 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.11
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5