2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase ID: 671921
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CN2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-17-10-25(11-18(2)27-17)22(26)16-24-14-20-8-9-21(24)15-23(13-20)12-19-6-4-3-5-7-19/h3-7,17-18,20-21H,8-16H2,1-2H3/t17-,18+,20-,21+/m0/s1
• InChIKey: UZVOMKWVBROMMT-IZZBFERCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• Synonyms: (1S*,5R*)-3-benzyl-6-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2281512
• LogD (pH = 7.4): 0.32520977
• Log P: 2.0648906
• Molar Refractivity: 108.0845 cm^3
• Polarizability: 42.561764 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -4.33
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4