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

• ChemBase ID: 554002
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12c(CN3[C@H]4CN(C[C@@H](C3)CC4)Cc3cnccc3)cccc1non2
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H23N5O/c1-4-17(20-19(5-1)22-26-23-20)13-25-12-16-6-7-18(25)14-24(11-16)10-15-3-2-8-21-9-15/h1-5,8-9,16,18H,6-7,10-14H2/t16-,18+/m0/s1
• InChIKey: CRXWZHNZNRXWHR-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.844176
• LogD (pH = 7.4): 1.1979296
• Log P: 2.1886716
• Molar Refractivity: 101.0047 cm^3
• Polarizability: 39.8415 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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