(1R,5S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase ID: 683088
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O/c26-21(25-13-14-4-3-5-17(25)12-14)22-16-10-8-15(9-11-16)20-23-18-6-1-2-7-19(18)24-20/h1-2,6-11,14,17H,3-5,12-13H2,(H,22,26)(H,23,24)/t14-,17+/m1/s1
• InChIKey: AHHJFUWDMVSFBV-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC Traditional name: (1R,5S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• Synonyms: (1R*,5S*)-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.725479
• LogD (pH = 7.4): 3.8794987
• Log P: 3.881933
• Molar Refractivity: 112.5564 cm^3
• Polarizability: 40.550755 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.79
• LOG S: -4.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2