1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 465716
• Molecular Formular: C20H28FN3O
• Molecular Mass: 345.4542232
• Monoisotopic Mass: 345.22164075
• SMILES: N1(C(=O)CN2CCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCCC1
• InChI: InChI=1S/C20H28FN3O/c21-18-6-3-16(4-7-18)11-23-12-17-5-8-19(14-23)24(13-17)20(25)15-22-9-1-2-10-22/h3-4,6-7,17,19H,1-2,5,8-15H2/t17-,19+/m0/s1
• InChIKey: AJKGOOULNCJMCZ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-(1-pyrrolidinylacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3746066
• LogD (pH = 7.4): 0.9650674
• Log P: 1.9987406
• Molar Refractivity: 97.9298 cm^3
• Polarizability: 37.83344 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -3.97
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4