N-[(3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 485689
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H22N4O3/c1-11-4-6-14(7-5-11)15-9-22(10-17(15)19-13(3)23)18(24)8-16-12(2)20-25-21-16/h4-7,15,17H,8-10H2,1-3H3,(H,19,23)/t15-,17+/m0/s1
• InChIKey: OJIDJZLALIIZBR-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45408294
• LogD (pH = 7.4): 0.45408297
• Log P: 0.45408297
• Molar Refractivity: 93.0841 cm^3
• Polarizability: 35.02432 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.52
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4