(2S,4S)-4-amino-N-ethyl-1-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 364545
• Molecular Formular: C14H18N4O5S
• Molecular Mass: 354.38152
• Monoisotopic Mass: 354.0997907
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)c1oc(c2oncc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(o1)c1ccno1)N
• InChI: InChI=1S/C14H18N4O5S/c1-2-16-14(19)10-7-9(15)8-18(10)24(20,21)13-4-3-11(22-13)12-5-6-17-23-12/h3-6,9-10H,2,7-8,15H2,1H3,(H,16,19)/t9-,10-/m0/s1
• InChIKey: OLTWGBGBKHFTMP-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[5-(1,2-oxazol-5-yl)furan-2-ylsulfonyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[(5-isoxazol-5-yl-2-furyl)sulfonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.265919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.211328
• LogD (pH = 7.4): -2.9882817
• Log P: -1.2773627
• Molar Refractivity: 83.923 cm^3
• Polarizability: 34.438343 Å^3
• Polar Surface Area: 131.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.19
• LOG S: -2.08
• Polar Surface Area: 131.67 Å^2
• Rotatable Bonds: 4