[(2S,6S)-11-methoxy-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 821360
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1noc2c1CCCC2)ccc(c3)OC
• InChI: InChI=1S/C21H24N2O5/c1-26-13-6-7-14-16-9-23(10-21(16,11-24)12-27-18(14)8-13)20(25)19-15-4-2-3-5-17(15)28-22-19/h6-8,16,24H,2-5,9-12H2,1H3/t16-,21-/m1/s1
• InChIKey: MJUNASAEVKLLCK-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-11-methoxy-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-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)-11-methoxy-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-7-methoxy-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.527222
• LogD (pH = 7.4): 1.527222
• Log P: 1.527222
• Molar Refractivity: 102.7053 cm^3
• Polarizability: 38.703934 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -2.9
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3