1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 698189
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)Cn2c(ncc2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)Cn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-16-23-8-9-24(16)15-22(27)26-13-17-6-7-20(26)14-25(12-17)21-10-18-4-2-3-5-19(18)11-21/h2-5,8-9,17,20-21H,6-7,10-15H2,1H3/t17-,20+/m0/s1
• InChIKey: BRVSHJBYNMZKNL-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylimidazol-1-yl)ethanone
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-methyl-1H-imidazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4642034
• LogD (pH = 7.4): -0.22465123
• Log P: 1.849905
• Molar Refractivity: 106.2693 cm^3
• Polarizability: 40.991665 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.98
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3