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

• ChemBase ID: 641102
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc(ccc1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cccc(n1)C)cccc3
• InChI: InChI=1S/C19H22N2O2/c1-14-5-4-6-15(20-14)9-21-10-17-16-7-2-3-8-18(16)23-13-19(17,11-21)12-22/h2-8,17,22H,9-13H2,1H3/t17-,19-/m1/s1
• InChIKey: XCQIFPIMIYBNCI-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9086407
• LogD (pH = 7.4): 0.81903946
• Log P: 1.3567237
• Molar Refractivity: 89.2417 cm^3
• Polarizability: 34.96503 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -0.65
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3