[(2S,6S)-4-(5-methoxyfuran-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 454326
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(o1)OC)cccc3
• InChI: InChI=1S/C18H19NO5/c1-22-16-7-6-15(24-16)17(21)19-8-13-12-4-2-3-5-14(12)23-11-18(13,9-19)10-20/h2-7,13,20H,8-11H2,1H3/t13-,18-/m1/s1
• InChIKey: NRQDOCKPEZOCQZ-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-(5-methoxyfuran-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-(5-methoxyfuran-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-(5-methoxy-2-furoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7100161
• LogD (pH = 7.4): 0.7100161
• Log P: 0.7100161
• Molar Refractivity: 85.7658 cm^3
• Polarizability: 33.091125 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.64
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 3