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

• ChemBase ID: 557786
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1c(SC)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccccc1SC)ccc(c3)OC
• InChI: InChI=1S/C21H25NO3S/c1-24-16-7-8-17-18-11-22(10-15-5-3-4-6-20(15)26-2)12-21(18,13-23)14-25-19(17)9-16/h3-9,18,23H,10-14H2,1-2H3/t18-,21-/m1/s1
• InChIKey: RKZMUDDBUIKGNJ-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-11-methoxy-4-{[2-(methylsulfanyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-11-methoxy-4-{[2-(methylsulfanyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-7-methoxy-2-[2-(methylthio)benzyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22337979
• LogD (pH = 7.4): 1.4683838
• Log P: 2.8321
• Molar Refractivity: 106.5514 cm^3
• Polarizability: 41.499123 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -3.52
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5