(1R,5S,8S)-3-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 391395
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O)C
• InChI: InChI=1S/C19H30N2O2/c1-20(2)9-4-10-23-18-6-3-5-15(11-18)12-21-13-16-7-8-17(14-21)19(16)22/h3,5-6,11,16-17,19,22H,4,7-10,12-14H2,1-2H3/t16-,17+,19+
• InChIKey: WVYQPWUZCHQWLE-DZFIZOCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-{3-[3-(dimethylamino)propoxy]benzyl}-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.719514
• LogD (pH = 7.4): -1.5725737
• Log P: 1.6485564
• Molar Refractivity: 94.7033 cm^3
• Polarizability: 37.164837 Å^3
• Polar Surface Area: 35.94 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: 1.17
• LOG S: -1.51
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7