[(2S,6S)-4-(1,3-benzothiazole-6-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 360364
• Molecular Formular: C20H18N2O3S
• Molecular Mass: 366.43352
• Monoisotopic Mass: 366.10381345
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc2c(c1)scn2)cccc3
• InChI: InChI=1S/C20H18N2O3S/c23-10-20-9-22(8-15(20)14-3-1-2-4-17(14)25-11-20)19(24)13-5-6-16-18(7-13)26-12-21-16/h1-7,12,15,23H,8-11H2/t15-,20-/m1/s1
• InChIKey: MXDNGRXRCIMSHY-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-(1,3-benzothiazole-6-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-(1,3-benzothiazole-6-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-(1,3-benzothiazol-6-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8583021
• LogD (pH = 7.4): 1.8583747
• Log P: 1.8583757
• Molar Refractivity: 98.7291 cm^3
• Polarizability: 38.94038 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.15
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2