3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 423579
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-2-19-23-10-12-24(19)11-8-20(27)26-14-16-6-7-17(26)15-25(13-16)21(28)18-5-3-4-9-22-18/h3-5,9-10,12,16-17H,2,6-8,11,13-15H2,1H3/t16-,17+/m0/s1
• InChIKey: FBBCQDPSUGSGHB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07006022
• LogD (pH = 7.4): 0.7269702
• Log P: 0.9239104
• Molar Refractivity: 105.661 cm^3
• Polarizability: 40.464874 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -3.42
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5