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

• ChemBase ID: 683890
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C18H27NO2/c1-2-3-10-21-17-8-4-14(5-9-17)11-19-12-15-6-7-16(13-19)18(15)20/h4-5,8-9,15-16,18,20H,2-3,6-7,10-13H2,1H3/t15-,16+,18+
• InChIKey: VEWLHKOYWBCRMH-VQFNDLOPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20287569
• LogD (pH = 7.4): 1.4671518
• Log P: 2.893851
• Molar Refractivity: 85.6924 cm^3
• Polarizability: 33.795937 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.73
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6