(2R)-1-{3-[(1,2-oxazol-3-ylmethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 383172
• Molecular Formular: C16H18N4O5S
• Molecular Mass: 378.40292
• Monoisotopic Mass: 378.0997907
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)N)CCC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1nocc1
• InChI: InChI=1S/C16H18N4O5S/c17-15(21)14-5-2-7-20(14)26(23,24)13-4-1-3-11(9-13)16(22)18-10-12-6-8-25-19-12/h1,3-4,6,8-9,14H,2,5,7,10H2,(H2,17,21)(H,18,22)/t14-/m1/s1
• InChIKey: PGYNPTJSRLVEMR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{3-[(1,2-oxazol-3-ylmethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-{3-[(1,2-oxazol-3-ylmethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxamide
• Synonyms: 1-[(3-{[(isoxazol-3-ylmethyl)amino]carbonyl}phenyl)sulfonyl]-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43977028
• LogD (pH = 7.4): -0.43977025
• Log P: -0.43977007
• Molar Refractivity: 92.7099 cm^3
• Polarizability: 35.70815 Å^3
• Polar Surface Area: 135.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.92
• LOG S: -2.48
• Polar Surface Area: 135.6 Å^2
• Rotatable Bonds: 5