(1S,5R)-N-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 609824
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)NCc2ccc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O/c1-17-2-4-18(5-3-17)12-24-22(27)26-15-20-6-7-21(26)16-25(14-20)13-19-8-10-23-11-9-19/h2-5,8-11,20-21H,6-7,12-16H2,1H3,(H,24,27)/t20-,21+/m0/s1
• InChIKey: RVKKIHNJDWJKMK-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(4-methylbenzyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.141114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.018655078
• LogD (pH = 7.4): 1.7821237
• Log P: 2.4690952
• Molar Refractivity: 107.8137 cm^3
• Polarizability: 41.61759 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -2.61
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4