(1R,5S,8S)-3-{[3-(methylsulfanyl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 353663
• Molecular Formular: C15H21NOS
• Molecular Mass: 263.39834
• Monoisotopic Mass: 263.1343853
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C15H21NOS/c1-18-14-4-2-3-11(7-14)8-16-9-12-5-6-13(10-16)15(12)17/h2-4,7,12-13,15,17H,5-6,8-10H2,1H3/t12-,13+,15+
• InChIKey: VYLUFFPEVUAAJB-NHAGDIPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-{[3-(methylsulfanyl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-{[3-(methylsulfanyl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-[3-(methylthio)benzyl]-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62708247
• LogD (pH = 7.4): 1.0945951
• Log P: 2.3558404
• Molar Refractivity: 78.1145 cm^3
• Polarizability: 30.641691 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.81
• LOG S: -1.66
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3