N-[(3S,4R)-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 700752
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(nc(on1)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)c1occc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H22N4O3/c1-10(2)12-7-20(8-13(12)17-11(3)21)9-15-18-16(19-23-15)14-5-4-6-22-14/h4-6,10,12-13H,7-9H2,1-3H3,(H,17,21)/t12-,13+/m0/s1
• InChIKey: GAAWLIXUCSQNFQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-4-isopropyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16442792
• LogD (pH = 7.4): 1.3340102
• Log P: 1.5512292
• Molar Refractivity: 95.872 cm^3
• Polarizability: 33.049458 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -2.96
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5