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

• ChemBase ID: 558874
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)nc(c(s1)C)C
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1sc(c(n1)C)C)cccc3
• InChI: InChI=1S/C17H20N2O2S/c1-11-12(2)22-16(18-11)19-7-14-13-5-3-4-6-15(13)21-10-17(14,8-19)9-20/h3-6,14,20H,7-10H2,1-2H3/t14-,17-/m1/s1
• InChIKey: OZUAHRVAWAPZIP-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-(dimethyl-1,3-thiazol-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-(dimethyl-1,3-thiazol-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-(4,5-dimethyl-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: 4
• H Donor: 1
• LogD (pH = 5.5): 2.644037
• LogD (pH = 7.4): 2.6484187
• Log P: 2.648475
• Molar Refractivity: 87.5447 cm^3
• Polarizability: 33.17082 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: 2.49
• LOG S: -3.63
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2