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

• ChemBase ID: 368101
• Molecular Formular: C19H19F3N2O3
• Molecular Mass: 380.3609696
• Monoisotopic Mass: 380.13477714
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(c2cc(C(F)(F)F)ccn2)C1)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)c1nccc(c1)C(F)(F)F)CO
• InChI: InChI=1S/C19H19F3N2O3/c1-26-13-2-3-14-15-8-24(9-18(15,10-25)11-27-16(14)7-13)17-6-12(4-5-23-17)19(20,21)22/h2-7,15,25H,8-11H2,1H3/t15-,18-/m1/s1
• InChIKey: PVIIUWQOVWWGOM-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9797931
• LogD (pH = 7.4): 2.6045861
• Log P: 2.6251633
• Molar Refractivity: 93.8087 cm^3
• Polarizability: 34.63217 Å^3
• Polar Surface Area: 54.82 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: 3.18
• LOG S: -4.69
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4