(5R)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 658639
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)[C@@H]1NC(=O)CC1
• Canonical SMILES: CC(Cc1nn(c(n1)[C@H]1CCC(=O)N1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)9-16-20-18(13-4-6-17(23)19-13)22(21-16)12-3-5-14-15(10-12)25-8-7-24-14/h3,5,10-11,13H,4,6-9H2,1-2H3,(H,19,23)/t13-/m1/s1
• InChIKey: IXZOXUNGKNAZBW-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: (5R)-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• Synonyms: (5R)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1797855
• LogD (pH = 7.4): 2.1797595
• Log P: 2.179797
• Molar Refractivity: 92.8369 cm^3
• Polarizability: 35.97464 Å^3
• Polar Surface Area: 78.27 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: 1.84
• LOG S: -3.27
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4