(1R,5S,8R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 386310
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C17H25NO2/c1-11-7-16(20-3)12(2)6-15(11)10-18-8-13-4-5-14(9-18)17(13)19/h6-7,13-14,17,19H,4-5,8-10H2,1-3H3/t13-,14+,17+
• InChIKey: XEYWGXFTOWWMEW-HALDLXJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-(4-methoxy-2,5-dimethylbenzyl)-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6529083
• LogD (pH = 7.4): 0.8890773
• Log P: 2.5967948
• Molar Refractivity: 81.9012 cm^3
• Polarizability: 31.79603 Å^3
• Polar Surface Area: 32.7 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: 2.16
• LOG S: -2.05
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3