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

• ChemBase ID: 794878
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H34N4O/c1-3-4-5-22-25-14-19(26-22)15-28-16-21(17-6-8-20(29-2)9-7-17)24-23(28)18-10-12-27(24)13-11-18/h6-9,14,18,21,23-24H,3-5,10-13,15-16H2,1-2H3,(H,25,26)/t21-,23+,24+/m0/s1
• InChIKey: ZKTYTQVOPSOJIO-QPTUXGOLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61169493
• LogD (pH = 7.4): 1.4675943
• Log P: 3.3696895
• Molar Refractivity: 116.8144 cm^3
• Polarizability: 45.75519 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.29
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7