(1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 687288
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C19H26N4O/c1-24-19-6-3-15(4-7-19)9-22-10-16-2-5-18(13-22)23(11-16)12-17-8-20-14-21-17/h3-4,6-8,14,16,18H,2,5,9-13H2,1H3,(H,20,21)/t16-,18+/m0/s1
• InChIKey: ATEVXBBBFORBAE-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-imidazol-4-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-imidazol-4-ylmethyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.469272
• LogD (pH = 7.4): 0.9101813
• Log P: 1.861652
• Molar Refractivity: 95.9806 cm^3
• Polarizability: 37.42497 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -1.52
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5