N-{4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl}acetamide

• ChemBase ID: 541638
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-18(26)23-13-5-10-22(27)25-16-20-11-12-21(25)17-24(15-20)14-6-9-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-17H2,1H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: HRDFHORRMBASMB-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl}acetamide
• IUPAC Traditional name: N-{4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl}acetamide
• Synonyms: N-{4-oxo-4-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]butyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.954761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5943339
• LogD (pH = 7.4): -0.13281895
• Log P: 1.7123632
• Molar Refractivity: 108.3573 cm^3
• Polarizability: 42.203617 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.78
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8