(1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 718415
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25FN2O2/c23-19-5-1-16(2-6-19)10-24-11-18-3-7-20(14-24)25(13-18)12-17-4-8-21-22(9-17)27-15-26-21/h1-2,4-6,8-9,18,20H,3,7,10-15H2/t18-,20+/m0/s1
• InChIKey: KZLFCUMUFHIJED-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82055783
• LogD (pH = 7.4): 2.8565965
• Log P: 3.8222568
• Molar Refractivity: 103.0681 cm^3
• Polarizability: 40.198055 Å^3
• Polar Surface Area: 24.94 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: 3.48
• LOG S: -3.85
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4