1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one

• ChemBase ID: 845535
• Molecular Formular: C21H31FN2O2
• Molecular Mass: 362.4814432
• Monoisotopic Mass: 362.23695646
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-26-12-4-2-3-5-21(25)24-15-18-8-11-20(24)16-23(14-18)13-17-6-9-19(22)10-7-17/h6-7,9-10,18,20H,2-5,8,11-16H2,1H3/t18-,20+/m0/s1
• InChIKey: LHCPINSOPGMIKY-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-(6-methoxyhexanoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44710228
• LogD (pH = 7.4): 2.2142072
• Log P: 2.9421344
• Molar Refractivity: 102.0696 cm^3
• Polarizability: 39.57214 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -4.17
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8