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

• ChemBase ID: 560189
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4/c1-14-18(22-13-21-14)12-24-11-17(15-5-3-2-4-6-15)20-19(24)16-7-9-23(20)10-8-16/h2-6,13,16-17,19-20H,7-12H2,1H3,(H,21,22)/t17-,19-,20-/m1/s1
• InChIKey: NFDQGQBZHZDQOS-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-[(5-methyl-3H-imidazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0554285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.246198
• LogD (pH = 7.4): -0.5952882
• Log P: 1.7845223
• Molar Refractivity: 97.0728 cm^3
• Polarizability: 37.72361 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: 1.76
• LOG S: -2.05
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3