(1R,3S,5S)-8-(2,3,5,6-tetramethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 431817
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C18H25NO2/c1-10-7-11(2)13(4)17(12(10)3)18(21)19-14-5-6-15(19)9-16(20)8-14/h7,14-16,20H,5-6,8-9H2,1-4H3/t14-,15+,16+
• InChIKey: SHXDUBLHWLXFNX-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-(2,3,5,6-tetramethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-(2,3,5,6-tetramethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-(2,3,5,6-tetramethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1683145
• LogD (pH = 7.4): 3.168315
• Log P: 3.168315
• Molar Refractivity: 85.7003 cm^3
• Polarizability: 32.26877 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.92
• LOG S: -2.94
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1