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

• ChemBase ID: 508309
• Molecular Formular: C19H17ClN2O2S
• Molecular Mass: 372.86848
• Monoisotopic Mass: 372.06992647
• SMILES: c1(N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)nc2c(s1)cc(cc2)Cl
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nc2c(s1)cc(cc2)Cl)cccc3
• InChI: InChI=1S/C19H17ClN2O2S/c20-12-5-6-15-17(7-12)25-18(21-15)22-8-14-13-3-1-2-4-16(13)24-11-19(14,9-22)10-23/h1-7,14,23H,8-11H2/t14-,19-/m1/s1
• InChIKey: NGUOBYDLPAWCKL-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9563267
• LogD (pH = 7.4): 3.9567168
• Log P: 3.9567218
• Molar Refractivity: 98.564 cm^3
• Polarizability: 39.023365 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -5.18
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2