(1R,5S)-N-(2-chloro-4-fluoro-5-methylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase ID: 622936
• Molecular Formular: C15H18ClFN2O
• Molecular Mass: 296.7676232
• Monoisotopic Mass: 296.10916911
• SMILES: C(=O)(N1[C@@H]2C[C@H](C1)CCC2)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN2O/c1-9-5-14(12(16)7-13(9)17)18-15(20)19-8-10-3-2-4-11(19)6-10/h5,7,10-11H,2-4,6,8H2,1H3,(H,18,20)/t10-,11+/m1/s1
• InChIKey: SCHMGYNHRFCEEE-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-N-(2-chloro-4-fluoro-5-methylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC Traditional name: (1R,5S)-N-(2-chloro-4-fluoro-5-methylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• Synonyms: (1R*,5S*)-N-(2-chloro-4-fluoro-5-methylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8310726
• LogD (pH = 7.4): 3.8310661
• Log P: 3.8310726
• Molar Refractivity: 78.6067 cm^3
• Polarizability: 29.296186 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.01
• LOG S: -3.94
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1