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

• ChemBase ID: 534963
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cscc2)C1)Cc1nc(no1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)CC)NC(=O)c1cscc1
• InChI: InChI=1S/C17H23N5O3S/c1-3-14-20-15(25-21-14)9-22-8-12(7-13(22)17(24)18-4-2)19-16(23)11-5-6-26-10-11/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,18,24)(H,19,23)/t12-,13-/m0/s1
• InChIKey: UYHWBTOFVMOJAZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(3-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4819145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9850792
• LogD (pH = 7.4): 1.0501544
• Log P: 1.0510504
• Molar Refractivity: 98.829 cm^3
• Polarizability: 36.984863 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -2.31
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 7