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

• ChemBase ID: 860793
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1n(ccn1)CC
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccn1CC
• InChI: InChI=1S/C22H30N4O/c1-3-24-13-10-23-20(24)15-26-14-18(17-6-4-5-7-19(17)27-2)22-21(26)16-8-11-25(22)12-9-16/h4-7,10,13,16,18,21-22H,3,8-9,11-12,14-15H2,1-2H3/t18-,21-,22-/m1/s1
• InChIKey: SMOFACILNDFTMK-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2500885
• LogD (pH = 7.4): 0.7081574
• Log P: 2.2291303
• Molar Refractivity: 108.0393 cm^3
• Polarizability: 42.065907 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.12
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5