1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}piperidin-2-one

• ChemBase ID: 565757
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(C(=O)CN2C(=O)CCCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C23H33N3O2/c27-22-10-4-5-14-25(22)18-23(28)26-16-20-11-12-21(26)17-24(15-20)13-6-9-19-7-2-1-3-8-19/h1-3,7-8,20-21H,4-6,9-18H2/t20-,21+/m0/s1
• InChIKey: PPIXCKUHGRBVHY-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}piperidin-2-one
• Synonyms: 1-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.429344
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1287888
• LogD (pH = 7.4): 0.45528415
• Log P: 2.081937
• Molar Refractivity: 111.2959 cm^3
• Polarizability: 43.316044 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.58
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6