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

• ChemBase ID: 559865
• Molecular Formular: C21H28N4
• Molecular Mass: 336.47382
• Monoisotopic Mass: 336.23139692
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4/c1-14-3-5-16(6-4-14)18-11-25(12-19-15(2)22-13-23-19)20-17-7-9-24(10-8-17)21(18)20/h3-6,13,17-18,20-21H,7-12H2,1-2H3,(H,22,23)/t18-,20+,21+/m0/s1
• InChIKey: DEYGMLJASBMKNA-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.750803
• LogD (pH = 7.4): -0.1141447
• Log P: 2.2979436
• Molar Refractivity: 102.114 cm^3
• Polarizability: 39.489323 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: 2.22
• LOG S: -2.54
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3