N-(2-phenylethyl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase ID: 507376
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)CC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C23H30N4O/c28-23(25-13-11-19-6-2-1-3-7-19)18-27-15-20-9-10-22(27)17-26(14-20)16-21-8-4-5-12-24-21/h1-8,12,20,22H,9-11,13-18H2,(H,25,28)/t20-,22+/m0/s1
• InChIKey: NNPDGIJHIMBCJK-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC Traditional name: N-(2-phenylethyl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• Synonyms: N-(2-phenylethyl)-2-[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.49344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37014705
• LogD (pH = 7.4): 1.4089954
• Log P: 2.103499
• Molar Refractivity: 111.9642 cm^3
• Polarizability: 43.94172 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -2.64
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7