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

• ChemBase ID: 526232
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N2O5S/c19-16(20)15-3-1-2-13(11-15)10-14-4-5-18(12-14)24(21,22)17-6-8-23-9-7-17/h1-3,11,14H,4-10,12H2,(H,19,20)
• InChIKey: ZHJPXHHXHMALDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-{[1-(4-morpholinylsulfonyl)-3-pyrrolidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.77496755
• LogD (pH = 7.4): -2.4412324
• Log P: 0.6916257
• Molar Refractivity: 89.4677 cm^3
• Polarizability: 35.374016 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -3.03
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3