(2R,3S,6R)-5-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 721853
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1ncc[nH]1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H26N4O/c1-25-16-4-2-3-15(11-16)17-12-24(13-18-21-7-8-22-18)19-14-5-9-23(10-6-14)20(17)19/h2-4,7-8,11,14,17,19-20H,5-6,9-10,12-13H2,1H3,(H,21,22)/t17-,19-,20-/m1/s1
• InChIKey: YLPHXHUSJNDGDH-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8985306
• LogD (pH = 7.4): 0.17463438
• Log P: 1.6486461
• Molar Refractivity: 98.394 cm^3
• Polarizability: 38.459766 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -2.26
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4