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

• ChemBase ID: 404290
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C24H28N4O/c29-24(12-13-27-18-25-22-8-4-5-9-23(22)27)28-16-20-10-11-21(28)17-26(15-20)14-19-6-2-1-3-7-19/h1-9,18,20-21H,10-17H2/t20-,21+/m0/s1
• InChIKey: WCLFEFYIDMRQPR-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2700857
• LogD (pH = 7.4): 1.7612393
• Log P: 2.9802644
• Molar Refractivity: 114.7489 cm^3
• Polarizability: 45.81322 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -4.97
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5