[(2S,6S)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 543708
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc2n(c1)cccc2)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nc2n(c1)cccc2)cccc3
• InChI: InChI=1S/C20H21N3O2/c24-13-20-12-22(9-15-10-23-8-4-3-7-19(23)21-15)11-17(20)16-5-1-2-6-18(16)25-14-20/h1-8,10,17,24H,9,11-14H2/t17-,20-/m1/s1
• InChIKey: LIJBSOMVUHHTAT-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0374854
• LogD (pH = 7.4): 0.6752977
• Log P: 1.2293295
• Molar Refractivity: 96.6855 cm^3
• Polarizability: 37.053566 Å^3
• Polar Surface Area: 50.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -2.28
• Polar Surface Area: 50.0 Å^2
• Rotatable Bonds: 3