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

• ChemBase ID: 701507
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(occ2)cc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H25N3O/c1-2-18(11-23-8-1)12-24-13-19-3-5-21(16-24)25(15-19)14-17-4-6-22-20(10-17)7-9-26-22/h1-2,4,6-11,19,21H,3,5,12-16H2/t19-,21+/m0/s1
• InChIKey: NIMCSTQUTATOKZ-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.053393476
• LogD (pH = 7.4): 1.9994811
• Log P: 2.9977725
• Molar Refractivity: 103.769 cm^3
• Polarizability: 41.62361 Å^3
• Polar Surface Area: 32.51 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: 2.53
• LOG S: -1.59
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4