(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 848974
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-14-9-19(15(2)25-14)20(24)23-11-16-6-7-18(23)13-22(10-16)12-17-5-3-4-8-21-17/h3-5,8-9,16,18H,6-7,10-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FVCJXPUAPXMSRD-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,5-dimethyl-3-furoyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25271964
• LogD (pH = 7.4): 1.653624
• Log P: 1.8160847
• Molar Refractivity: 97.5476 cm^3
• Polarizability: 37.055237 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.86
• LOG S: -1.96
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3