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

• ChemBase ID: 610840
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c12c(CN3[C@H]4CN(Cc5c(nc[nH]5)C)C[C@@H](C3)CC4)cccc1non2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C19H24N6O/c1-13-18(21-12-20-13)11-24-7-14-5-6-16(10-24)25(8-14)9-15-3-2-4-17-19(15)23-26-22-17/h2-4,12,14,16H,5-11H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: FTMCLRWBBHKGLM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0989645
• LogD (pH = 7.4): 0.48713732
• Log P: 1.3392454
• Molar Refractivity: 100.5854 cm^3
• Polarizability: 39.309883 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -1.71
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4