4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 579889
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12c(CN3[C@H]4CN(C[C@@H](C3)CC4)Cc3ncccc3)cccc1non2
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H23N5O/c1-2-9-21-17(5-1)13-24-10-15-7-8-18(14-24)25(11-15)12-16-4-3-6-19-20(16)23-26-22-19/h1-6,9,15,18H,7-8,10-14H2/t15-,18+/m0/s1
• InChIKey: PHOXWYKLNNDCHY-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47213367
• LogD (pH = 7.4): 1.5085713
• Log P: 2.2701435
• Molar Refractivity: 100.4825 cm^3
• Polarizability: 39.842358 Å^3
• Polar Surface Area: 58.29 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 1.55
• LOG S: -0.76
• Polar Surface Area: 58.29 Å^2