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

• ChemBase ID: 557600
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(=O)Nc2ccc(n3ncnc3)cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H25N5O/c1-18(2)8-16-9-19(3,10-18)11-23(16)17(25)22-14-4-6-15(7-5-14)24-13-20-12-21-24/h4-7,12-13,16H,8-11H2,1-3H3,(H,22,25)/t16-,19-/m1/s1
• InChIKey: BWIRDEYQBDWZGB-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9351726
• LogD (pH = 7.4): 2.9352694
• Log P: 2.9352705
• Molar Refractivity: 99.5019 cm^3
• Polarizability: 37.649727 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.19
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2