(1R,3S,5S)-8-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 423880
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: c1(ncc(s1)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H22N2OS/c1-12-4-2-3-5-17(12)18-19-10-16(22-18)11-20-13-6-7-14(20)9-15(21)8-13/h2-5,10,13-15,21H,6-9,11H2,1H3/t13-,14+,15+
• InChIKey: ITRKOYKIXBKGKW-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.035001487
• LogD (pH = 7.4): 1.7282149
• Log P: 3.0874577
• Molar Refractivity: 100.3417 cm^3
• Polarizability: 35.56527 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -2.23
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3