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

• ChemBase ID: 672633
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cnccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cccnc1)ccc(c3)OC
• InChI: InChI=1S/C19H22N2O3/c1-23-15-4-5-16-17-10-21(9-14-3-2-6-20-8-14)11-19(17,12-22)13-24-18(16)7-15/h2-8,17,22H,9-13H2,1H3/t17-,19-/m1/s1
• InChIKey: FHMJOTUJUIGOOF-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-11-methoxy-4-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7386624
• LogD (pH = 7.4): 0.032997698
• Log P: 0.98621035
• Molar Refractivity: 91.6356 cm^3
• Polarizability: 35.713455 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: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -0.2
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4