3-{[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 455345
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H20N2O5S/c1-10(19)17-15-9-18(8-14(15)11-5-6-11)24(22,23)13-4-2-3-12(7-13)16(20)21/h2-4,7,11,14-15H,5-6,8-9H2,1H3,(H,17,19)(H,20,21)/t14-,15+/m1/s1
• InChIKey: FUAHHYYFSIQXOQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-ylsulfonyl]benzoic acid
• Synonyms: 3-{[(3R*,4S*)-3-(acetylamino)-4-cyclopropyl-1-pyrrolidinyl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7444167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3544352
• LogD (pH = 7.4): -2.8855698
• Log P: 0.4014617
• Molar Refractivity: 86.9895 cm^3
• Polarizability: 34.359238 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -2.9
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4