(2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 464253
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(=O)c2nocc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ccon1)C(=O)NCC
• InChI: InChI=1S/C17H24N4O4/c1-3-5-6-7-15(22)19-12-10-14(16(23)18-4-2)21(11-12)17(24)13-8-9-25-20-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,18,23)(H,19,22)/b6-5+/t12-,14-/m0/s1
• InChIKey: ZSGFXSNEJWHAAN-GSKXSAQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(3E)-hex-3-enoylamino]-1-(isoxazol-3-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12749976
• LogD (pH = 7.4): 0.12749977
• Log P: 0.12749982
• Molar Refractivity: 92.8039 cm^3
• Polarizability: 34.637962 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.85
• LOG S: -1.47
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 7