2-(1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 732901
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)Cn2cncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1ccnc1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-6-3-16(4-7-19)10-23-11-17-2-5-18(13-23)24(12-17)20(25)14-22-9-8-21-15-22/h3-4,6-9,15,17-18H,2,5,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: CHWJZEUUIJAPAT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(1H-imidazol-1-ylacetyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0661776
• LogD (pH = 7.4): 0.16967006
• Log P: 1.1808523
• Molar Refractivity: 100.557 cm^3
• Polarizability: 38.94314 Å^3
• Polar Surface Area: 50.6 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: 1.54
• LOG S: -3.1
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5