(1R,5S,8S)-3-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 336865
• Molecular Formular: C18H20ClNO2
• Molecular Mass: 317.8099
• Monoisotopic Mass: 317.11825657
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClNO2/c19-15-3-1-2-12(8-15)17-7-6-16(22-17)11-20-9-13-4-5-14(10-20)18(13)21/h1-3,6-8,13-14,18,21H,4-5,9-11H2/t13-,14+,18+
• InChIKey: PWOCOICDOJOPLM-UOIKSKOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-{[5-(3-chlorophenyl)-2-furyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6156845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16720414
• LogD (pH = 7.4): 1.4846008
• Log P: 2.9591413
• Molar Refractivity: 87.565 cm^3
• Polarizability: 35.426163 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.04
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3