[(2S,6S)-4-[4-(trifluoromethyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 672230
• Molecular Formular: C20H18F3NO3
• Molecular Mass: 377.3570296
• Monoisotopic Mass: 377.1238781
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(cc1)C(F)(F)F)cccc3
• InChI: InChI=1S/C20H18F3NO3/c21-20(22,23)14-7-5-13(6-8-14)18(26)24-9-16-15-3-1-2-4-17(15)27-12-19(16,10-24)11-25/h1-8,16,25H,9-12H2/t16-,19-/m1/s1
• InChIKey: AXENGJDXGCTJAM-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[4-(trifluoromethyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-[4-(trifluoromethyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[4-(trifluoromethyl)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.595998
• LogD (pH = 7.4): 2.595998
• Log P: 2.595998
• Molar Refractivity: 93.6321 cm^3
• Polarizability: 34.74078 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.24
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3