[(2S,6S)-4-(2-ethoxypyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 387449
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C20H22N2O4/c1-2-25-18-15(7-5-9-21-18)19(24)22-10-16-14-6-3-4-8-17(14)26-13-20(16,11-22)12-23/h3-9,16,23H,2,10-13H2,1H3/t16-,20-/m1/s1
• InChIKey: VDZAMHIUSMXYDK-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2940122
• LogD (pH = 7.4): 1.2940707
• Log P: 1.2940714
• Molar Refractivity: 97.0268 cm^3
• Polarizability: 37.126797 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4