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

• ChemBase ID: 696657
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(nc2c([nH]1)cccc2)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N6/c1-14-19(22-13-21-14)11-25-8-15-6-7-16(10-25)26(9-15)12-20-23-17-4-2-3-5-18(17)24-20/h2-5,13,15-16H,6-12H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: UZFYDKLIRSRNMZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8000412
• LogD (pH = 7.4): 0.68443274
• Log P: 1.3486474
• Molar Refractivity: 102.7461 cm^3
• Polarizability: 41.01103 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.21
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4