(1S,5R)-6-benzyl-3-(2-cyclohexylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 865129
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CC3CCCCC3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C22H30N2O2/c25-21(13-17-7-3-1-4-8-17)23-15-19-11-12-20(16-23)24(22(19)26)14-18-9-5-2-6-10-18/h2,5-6,9-10,17,19-20H,1,3-4,7-8,11-16H2/t19-,20+/m0/s1
• InChIKey: QJIDVNUOSCJQRK-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-(2-cyclohexylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-(2-cyclohexylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-(cyclohexylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.201309
• LogD (pH = 7.4): 3.2013104
• Log P: 3.2013104
• Molar Refractivity: 102.1939 cm^3
• Polarizability: 40.0209 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.73
• LOG S: -4.97
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4