(1R,3S,5S)-8-[(2-butoxy-3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 445988
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCC)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H29NO3/c1-3-4-10-23-19-14(6-5-7-18(19)22-2)13-20-15-8-9-16(20)12-17(21)11-15/h5-7,15-17,21H,3-4,8-13H2,1-2H3/t15-,16+,17+
• InChIKey: UEOMYWILDZQDFQ-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05661983
• LogD (pH = 7.4): 1.8288238
• Log P: 2.7665904
• Molar Refractivity: 92.0064 cm^3
• Polarizability: 36.30623 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.78
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7