(1S,5R)-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 795465
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H26N4O/c1-21-11-15-3-4-17(13-21)22(12-15)14-19-20-9-10-23(19)16-5-7-18(24-2)8-6-16/h5-10,15,17H,3-4,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: NEEPPDLKHKSSJS-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.14059135
• Log P: 2.010508
• Molar Refractivity: 106.2108 cm^3
• Polarizability: 38.114773 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7573745

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -3.01
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0