(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 786278
• Molecular Formular: C19H29FN2O2
• Molecular Mass: 336.4441632
• Monoisotopic Mass: 336.2213064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCOc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O2/c1-23-12-10-22-14-16-3-6-18(22)15-21(13-16)9-2-11-24-19-7-4-17(20)5-8-19/h4-5,7-8,16,18H,2-3,6,9-15H2,1H3/t16-,18+/m0/s1
• InChIKey: PTSFNNYPORWOMH-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[3-(4-fluorophenoxy)propyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3736086
• LogD (pH = 7.4): 0.13659663
• Log P: 2.407111
• Molar Refractivity: 94.5371 cm^3
• Polarizability: 36.885098 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -2.98
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8