(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 496070
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1ncc[nH]1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H26N4/c1-14-2-4-15(5-3-14)17-12-24(13-18-21-8-9-22-18)19-16-6-10-23(11-7-16)20(17)19/h2-5,8-9,16-17,19-20H,6-7,10-13H2,1H3,(H,21,22)/t17-,19+,20+/m0/s1
• InChIKey: VIEPVEJJDFLVEI-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(1H-imidazol-2-ylmethyl)-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4476353
• LogD (pH = 7.4): 0.46102014
• Log P: 2.3197389
• Molar Refractivity: 96.972 cm^3
• Polarizability: 37.722816 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -2.6
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3