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

• ChemBase ID: 475566
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(C(=O)Cn2c(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-2-19-22-9-10-24(19)15-20(26)25-12-16-6-7-18(25)14-23(11-16)13-17-5-3-4-8-21-17/h3-5,8-10,16,18H,2,6-7,11-15H2,1H3/t16-,18+/m0/s1
• InChIKey: ZCSRVNDHTWLSLZ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7362828
• LogD (pH = 7.4): 0.60501605
• Log P: 1.0259236
• Molar Refractivity: 100.4823 cm^3
• Polarizability: 39.132217 Å^3
• Polar Surface Area: 54.26 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: 0.74
• LOG S: -1.11
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5