(1S,5R)-3-benzyl-6-[2-(2-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 521052
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-26-22-9-5-6-10-23(22)27-14-13-25-17-20-11-12-21(25)18-24(16-20)15-19-7-3-2-4-8-19/h2-10,20-21H,11-18H2,1H3/t20-,21+/m0/s1
• InChIKey: MDKBLQGIKDSGKA-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-[2-(2-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-[2-(2-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-[2-(2-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07460245
• LogD (pH = 7.4): 2.3206887
• Log P: 3.8182266
• Molar Refractivity: 109.4876 cm^3
• Polarizability: 43.15638 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -4.05
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7