(2R,3R,6R)-3-(4-methoxyphenyl)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 514296
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4O/c1-14-19(23-13-22-14)12-25-11-18(15-3-5-17(26-2)6-4-15)21-20(25)16-7-9-24(21)10-8-16/h3-6,13,16,18,20-21H,7-12H2,1-2H3,(H,22,23)/t18-,20+,21+/m0/s1
• InChIKey: VKFLFHJSMLSBTH-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3256614
• LogD (pH = 7.4): -0.60804355
• Log P: 1.626851
• Molar Refractivity: 103.536 cm^3
• Polarizability: 40.225006 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: 1.67
• LOG S: -2.19
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4