(1R,5S,8R)-3-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 429039
• Molecular Formular: C18H26ClNO3
• Molecular Mass: 339.85694
• Monoisotopic Mass: 339.16012138
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1cc(c(c(c1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3O)cc(c1OCC)Cl
• InChI: InChI=1S/C18H26ClNO3/c1-3-22-16-8-12(7-15(19)18(16)23-4-2)9-20-10-13-5-6-14(11-20)17(13)21/h7-8,13-14,17,21H,3-6,9-11H2,1-2H3/t13-,14+,17+
• InChIKey: NSKOSMAMLYXILJ-HALDLXJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-(3-chloro-4,5-diethoxybenzyl)-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69914556
• LogD (pH = 7.4): 2.3525083
• Log P: 2.7299414
• Molar Refractivity: 92.584 cm^3
• Polarizability: 36.360863 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.15
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6