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

• ChemBase ID: 577804
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: [C@@H]12[C@H]([C@@H](CN(C1)CCCc1ccccc1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C16H23NO/c18-16-14-8-9-15(16)12-17(11-14)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-16,18H,4,7-12H2/t14-,15+,16+
• InChIKey: MNSAONVBUPKIOD-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9573255
• LogD (pH = 7.4): 0.20715724
• Log P: 2.4608533
• Molar Refractivity: 74.7116 cm^3
• Polarizability: 29.378834 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.4
• LOG S: -2.03
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4