N-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide

• ChemBase ID: 498754
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-17(27)24-21-7-4-18(5-8-21)14-26-15-20-6-9-22(26)16-25(13-20)12-19-3-2-10-23-11-19/h2-5,7-8,10-11,20,22H,6,9,12-16H2,1H3,(H,24,27)/t20-,22+/m0/s1
• InChIKey: VVDLIODXUGASFF-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0481912
• LogD (pH = 7.4): 1.0391415
• Log P: 2.0763593
• Molar Refractivity: 109.7909 cm^3
• Polarizability: 42.08007 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: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -1.36
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5