[(2S,6S)-4-[(2,3-difluorophenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 694583
• Molecular Formular: C20H21F2NO3
• Molecular Mass: 361.3824464
• Monoisotopic Mass: 361.14894998
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1c(c(F)ccc1)F)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cccc(c1F)F)ccc(c3)OC
• InChI: InChI=1S/C20H21F2NO3/c1-25-14-5-6-15-16-9-23(8-13-3-2-4-17(21)19(13)22)10-20(16,11-24)12-26-18(15)7-14/h2-7,16,24H,8-12H2,1H3/t16-,20-/m1/s1
• InChIKey: GHUTXQCPVDARGK-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[(2,3-difluorophenyl)methyl]-11-methoxy-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-[(2,3-difluorophenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-(2,3-difluorobenzyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53868353
• LogD (pH = 7.4): 2.1583908
• Log P: 2.4892867
• Molar Refractivity: 94.2253 cm^3
• Polarizability: 35.97967 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.05
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4