(1R,5S,8S)-N-(3,5-dichlorophenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 553416
• Molecular Formular: C14H16Cl2N2O2
• Molecular Mass: 315.19504
• Monoisotopic Mass: 314.05888312
• SMILES: N1(C(=O)Nc2cc(cc(c2)Cl)Cl)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)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H16Cl2N2O2/c15-10-3-11(16)5-12(4-10)17-14(20)18-6-8-1-2-9(7-18)13(8)19/h3-5,8-9,13,19H,1-2,6-7H2,(H,17,20)/t8-,9+,13+
• InChIKey: UQAWIMZRAJEUGL-WOFXILAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N-(3,5-dichlorophenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-N-(3,5-dichlorophenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-(3,5-dichlorophenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801437
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3458328
• LogD (pH = 7.4): 2.3458314
• Log P: 2.3458328
• Molar Refractivity: 79.7556 cm^3
• Polarizability: 30.381178 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.94
• LOG S: -4.01
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1