(2S,4S)-N-ethyl-4-(furan-3-amido)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 414680
• Molecular Formular: C17H23N5O5
• Molecular Mass: 377.39502
• Monoisotopic Mass: 377.16991886
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cocc2)C1)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cocc1
• InChI: InChI=1S/C17H23N5O5/c1-3-18-17(24)13-6-12(19-16(23)11-4-5-26-9-11)7-22(13)8-15-20-14(10-25-2)21-27-15/h4-5,9,12-13H,3,6-8,10H2,1-2H3,(H,18,24)(H,19,23)/t12-,13-/m0/s1
• InChIKey: KHLMZXFICKVVKS-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-(3-furoylamino)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.880809
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.42706805
• LogD (pH = 7.4): -0.38557708
• Log P: -0.38502148
• Molar Refractivity: 96.0631 cm^3
• Polarizability: 36.022064 Å^3
• Polar Surface Area: 122.73 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.67
• LOG S: -2.69
• Polar Surface Area: 122.73 Å^2
• Rotatable Bonds: 8