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

• ChemBase ID: 835467
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)NCc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C21H26N4O/c26-21(23-12-17-6-2-1-3-7-17)25-14-18-9-10-20(16-25)24(13-18)15-19-8-4-5-11-22-19/h1-8,11,18,20H,9-10,12-16H2,(H,23,26)/t18-,20-/m1/s1
• InChIKey: QSTLIQYCIKXLOP-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41862705
• LogD (pH = 7.4): 1.8559803
• Log P: 2.0371459
• Molar Refractivity: 102.2503 cm^3
• Polarizability: 39.85328 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: 1.94
• LOG S: -2.11
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4