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

• ChemBase ID: 850818
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-17-22-7-8-23(17)13-18(26)25-11-14-3-4-15(25)12-24(10-14)19(27)16-9-20-5-6-21-16/h5-9,14-15H,2-4,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: CMVNVMRNUDWFTR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.513221
• LogD (pH = 7.4): -0.7060333
• Log P: -0.5307748
• Molar Refractivity: 98.8047 cm^3
• Polarizability: 37.761497 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.7
• LOG S: -2.6
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4