(2S,4R)-4-amino-1-(3-acetamidobenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 356576
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)NC(=O)C)N
• InChI: InChI=1S/C15H22N4O4S/c1-3-17-15(21)14-7-11(16)9-19(14)24(22,23)13-6-4-5-12(8-13)18-10(2)20/h4-6,8,11,14H,3,7,9,16H2,1-2H3,(H,17,21)(H,18,20)/t11-,14+/m1/s1
• InChIKey: VYSWLZXJYMZXBV-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(3-acetamidobenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(3-acetamidobenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-1-{[3-(acetylamino)phenyl]sulfonyl}-4-amino-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719539
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.054935
• LogD (pH = 7.4): -2.831916
• Log P: -1.1209619
• Molar Refractivity: 90.6861 cm^3
• Polarizability: 35.45147 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.28
• LOG S: -2.0
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4