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

• ChemBase ID: 371315
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc(n1)C)cccc3
• InChI: InChI=1S/C19H20N2O3/c1-13-5-4-7-16(20-13)18(23)21-9-15-14-6-2-3-8-17(14)24-12-19(15,10-21)11-22/h2-8,15,22H,9-12H2,1H3/t15-,19-/m1/s1
• InChIKey: KJOGYZCYOXDTDN-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0176103
• LogD (pH = 7.4): 1.0176966
• Log P: 1.0176977
• Molar Refractivity: 89.721 cm^3
• Polarizability: 34.519104 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.66
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2