[(2S,6S)-4-[(5-fluoro-2-methoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 586384
• Molecular Formular: C20H22FNO3
• Molecular Mass: 343.3919832
• Monoisotopic Mass: 343.15837179
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(ccc(c1)F)OC)CO
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2[C@](C1)(CO)COc1c2cccc1)F
• InChI: InChI=1S/C20H22FNO3/c1-24-18-7-6-15(21)8-14(18)9-22-10-17-16-4-2-3-5-19(16)25-13-20(17,11-22)12-23/h2-8,17,23H,9-13H2,1H3/t17-,20-/m1/s1
• InChIKey: YLAICBABEZOLGO-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[(5-fluoro-2-methoxyphenyl)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-fluoro-2-methoxyphenyl)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-fluoro-2-methoxybenzyl)-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): -0.030980732
• LogD (pH = 7.4): 1.7203149
• Log P: 2.3465848
• Molar Refractivity: 94.0089 cm^3
• Polarizability: 36.273827 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: 2.83
• LOG S: -3.11
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4