(1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 846599
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(cc3)OC)F)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c1-27-19-8-6-15(20(22)10-19)11-24-12-16-5-7-18(14-24)25(21(16)26)13-17-4-2-3-9-23-17/h2-4,6,8-10,16,18H,5,7,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: NFFNNIWKPMFXDB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-fluoro-4-methoxybenzyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8256149
• LogD (pH = 7.4): 2.127214
• Log P: 2.2456155
• Molar Refractivity: 100.7585 cm^3
• Polarizability: 39.048553 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -2.13