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

• ChemBase ID: 453298
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1oc(nn1)c1cnccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nnc(o1)c1cccnc1)cccc3
• InChI: InChI=1S/C20H20N4O3/c25-12-20-11-24(9-16(20)15-5-1-2-6-17(15)26-13-20)10-18-22-23-19(27-18)14-4-3-7-21-8-14/h1-8,16,25H,9-13H2/t16-,20-/m1/s1
• InChIKey: UKBXVSGOZDHVSC-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-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-(pyridin-3-yl)-1,3,4-oxadiazol-2-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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-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): -1.7948104
• LogD (pH = 7.4): -0.14472719
• Log P: 0.22325802
• Molar Refractivity: 110.5266 cm^3
• Polarizability: 38.600056 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.81
• LOG S: -1.54
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 4