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

• ChemBase ID: 315283
• Molecular Formular: C16H25NOS
• Molecular Mass: 279.4408
• Monoisotopic Mass: 279.16568543
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O)C
• InChI: InChI=1S/C16H25NOS/c1-11(2)7-14-5-6-15(19-14)10-17-8-12-3-4-13(9-17)16(12)18/h5-6,11-13,16,18H,3-4,7-10H2,1-2H3/t12-,13+,16+
• InChIKey: OWLDXYFFSYOASU-VIKVFOODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-[(5-isobutyl-2-thienyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19235936
• LogD (pH = 7.4): 1.7084771
• Log P: 3.462522
• Molar Refractivity: 80.9754 cm^3
• Polarizability: 31.682014 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -2.69
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4