3-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]sulfamoyl}benzoic acid

• ChemBase ID: 452499
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)C)C[C@@H]1CCC)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)c1cccc(c1)C(=O)O)C(=O)C
• InChI: InChI=1S/C16H22N2O5S/c1-3-5-13-9-18(11(2)19)10-15(13)17-24(22,23)14-7-4-6-12(8-14)16(20)21/h4,6-8,13,15,17H,3,5,9-10H2,1-2H3,(H,20,21)/t13-,15-/m0/s1
• InChIKey: LNLUSICOAMKJSL-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 3-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]sulfamoyl}benzoic acid
• Synonyms: 3-({[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]amino}sulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7452726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7323387
• LogD (pH = 7.4): -2.2645276
• Log P: 1.0227371
• Molar Refractivity: 88.8441 cm^3
• Polarizability: 35.070435 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -3.68
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5