[(2S,6S)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 408063
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc(on1)CC(C)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1noc(n1)CC(C)C)cccc3
• InChI: InChI=1S/C19H25N3O3/c1-13(2)7-18-20-17(21-25-18)9-22-8-15-14-5-3-4-6-16(14)24-12-19(15,10-22)11-23/h3-6,13,15,23H,7-12H2,1-2H3/t15-,19-/m1/s1
• InChIKey: DVODAOGXPKGYLN-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4267274
• LogD (pH = 7.4): 2.275411
• Log P: 2.3103766
• Molar Refractivity: 95.6733 cm^3
• Polarizability: 36.507107 Å^3
• Polar Surface Area: 71.62 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: 2.5
• LOG S: -2.83
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 5