(1R,5R)-N-(2-phenylethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 394596
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22(24-13-11-18-6-2-1-3-7-18)26-15-19-9-10-21(17-26)25(14-19)16-20-8-4-5-12-23-20/h1-8,12,19,21H,9-11,13-17H2,(H,24,27)/t19-,21-/m1/s1
• InChIKey: HMJRKZNXRJUYBL-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-(2-phenylethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-(2-phenylethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-(2-phenylethyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70728815
• LogD (pH = 7.4): 2.1446414
• Log P: 2.3258069
• Molar Refractivity: 107.0053 cm^3
• Polarizability: 41.69929 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -2.85
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5