[(2S,6S)-11-methoxy-4-(1,3-thiazol-2-yl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 725739
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(c2nccs2)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nccs1)ccc(c3)OC
• InChI: InChI=1S/C16H18N2O3S/c1-20-11-2-3-12-13-7-18(15-17-4-5-22-15)8-16(13,9-19)10-21-14(12)6-11/h2-6,13,19H,7-10H2,1H3/t13-,16-/m1/s1
• InChIKey: AXAYVZUYNJGSTA-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-11-methoxy-4-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.711804
• LogD (pH = 7.4): 1.7135503
• Log P: 1.7135726
• Molar Refractivity: 84.3601 cm^3
• Polarizability: 32.198902 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.69
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3