(1S,5R)-3-benzyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 360378
• Molecular Formular: C23H28N4
• Molecular Mass: 360.49522
• Monoisotopic Mass: 360.23139692
• SMILES: n12c(nc(c1)CN1[C@H]3CN(C[C@@H](C1)CC3)Cc1ccccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N4/c1-18-7-10-23-24-21(16-27(23)11-18)15-26-14-20-8-9-22(26)17-25(13-20)12-19-5-3-2-4-6-19/h2-7,10-11,16,20,22H,8-9,12-15,17H2,1H3/t20-,22+/m0/s1
• InChIKey: BSWPFBFJZDZEHH-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 2-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-6-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.041886672
• LogD (pH = 7.4): 2.4267175
• Log P: 3.4375184
• Molar Refractivity: 111.4822 cm^3
• Polarizability: 42.852283 Å^3
• Polar Surface Area: 23.78 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: 3.16
• LOG S: -3.52
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 4