[(2S,6S)-4-[(5-ethylfuran-2-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 438538
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1oc(cc1)CC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(o1)CC)ccc(c3)OC
• InChI: InChI=1S/C20H25NO4/c1-3-14-4-5-16(25-14)9-21-10-18-17-7-6-15(23-2)8-19(17)24-13-20(18,11-21)12-22/h4-8,18,22H,3,9-13H2,1-2H3/t18-,20-/m1/s1
• InChIKey: OWDSTCUFFOTORH-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[(5-ethylfuran-2-yl)methyl]-11-methoxy-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-[(5-ethylfuran-2-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(5-ethyl-2-furyl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.828947
• LogD (pH = 7.4): 0.9328971
• Log P: 1.9862131
• Molar Refractivity: 95.8571 cm^3
• Polarizability: 37.088604 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -3.03
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 5