[(2S,6S)-11-methoxy-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: 730174
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1nc(on1)CC(C)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1noc(n1)CC(C)C)ccc(c3)OC
• InChI: InChI=1S/C20H27N3O4/c1-13(2)6-19-21-18(22-27-19)9-23-8-16-15-5-4-14(25-3)7-17(15)26-12-20(16,10-23)11-24/h4-5,7,13,16,24H,6,8-12H2,1-3H3/t16-,20-/m1/s1
• InChIKey: CBHUCOQUYRYINU-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-11-methoxy-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)-11-methoxy-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]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3410164
• LogD (pH = 7.4): 2.0880976
• Log P: 2.1142926
• Molar Refractivity: 102.1365 cm^3
• Polarizability: 39.041416 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.29
• LOG S: -2.87
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 6