2-(1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 768324
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(12-22-24-20-8-4-5-9-21(20)25-22)27-15-18-10-11-19(16-27)26(14-18)13-17-6-2-1-3-7-17/h1-9,18-19H,10-16H2,(H,24,25)/t18-,19-/m1/s1
• InChIKey: FWSWIGGJYAVNJQ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: 2-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.625602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.010885238
• LogD (pH = 7.4): 1.8417735
• Log P: 3.0568855
• Molar Refractivity: 109.853 cm^3
• Polarizability: 43.9664 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.75
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4