(1R,5S,8R)-3-(4-chloro-2-hydroxybenzoyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 662594
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C14H16ClNO3/c15-10-3-4-11(12(17)5-10)14(19)16-6-8-1-2-9(7-16)13(8)18/h3-5,8-9,13,17-18H,1-2,6-7H2/t8-,9+,13+
• InChIKey: HLEPQBTXXDSBBE-WOFXILAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-(4-chloro-2-hydroxybenzoyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-(4-chloro-2-hydroxybenzoyl)-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-(4-chloro-2-hydroxybenzoyl)-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4344487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0297158
• LogD (pH = 7.4): 1.7536335
• Log P: 2.0346985
• Molar Refractivity: 72.4704 cm^3
• Polarizability: 27.754963 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -1.96
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1