[(2S,6S)-4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 644786
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(nc(on1)CN1C[C@@]2([C@@H](c3c(OC2)cc(cc3)OC)C1)CO)c1occc1
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1onc(n1)c1ccco1)ccc(c3)OC
• InChI: InChI=1S/C20H21N3O5/c1-25-13-4-5-14-15-8-23(10-20(15,11-24)12-27-17(14)7-13)9-18-21-19(22-28-18)16-3-2-6-26-16/h2-7,15,24H,8-12H2,1H3/t15-,20-/m1/s1
• InChIKey: ZMPAOSLEHLJIIE-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-11-methoxy-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-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.080793716
• LogD (pH = 7.4): 1.4183732
• Log P: 1.6360883
• Molar Refractivity: 111.5376 cm^3
• Polarizability: 38.933662 Å^3
• Polar Surface Area: 93.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.18
• LOG S: -2.85
• Polar Surface Area: 93.99 Å^2
• Rotatable Bonds: 5