(1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 661892
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-5-3-17(10-19(20)22)21(26)25-13-16-2-4-18(25)14-24(12-16)11-15-6-8-23-9-7-15/h3,5-10,16,18H,2,4,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: BLXCIJZZZLTKDE-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-fluoro-4-methoxybenzoyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.29174492
• LogD (pH = 7.4): 1.4744833
• Log P: 2.1802754
• Molar Refractivity: 101.9366 cm^3
• Polarizability: 38.836555 Å^3
• Polar Surface Area: 45.67 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: 1.86
• LOG S: -2.18
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4