(1R,5R)-3-benzoyl-6-(4-phenoxybutyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 483759
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CCCCOc1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CCCCOc1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-24(21-9-3-1-4-10-21)26-18-20-13-14-22(19-26)25(17-20)15-7-8-16-28-23-11-5-2-6-12-23/h1-6,9-12,20,22H,7-8,13-19H2/t20-,22-/m1/s1
• InChIKey: FESYLUMMTASVHI-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-benzoyl-6-(4-phenoxybutyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-benzoyl-6-(4-phenoxybutyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-benzoyl-6-(4-phenoxybutyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80265903
• LogD (pH = 7.4): 2.46654
• Log P: 3.909816
• Molar Refractivity: 112.8635 cm^3
• Polarizability: 43.77223 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -5.19
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7