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

• ChemBase ID: 501834
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1cc(ncn1)CC
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C22H28N4O/c1-3-17-12-20(24-14-23-17)26-13-19(16-5-4-6-18(11-16)27-2)22-21(26)15-7-9-25(22)10-8-15/h4-6,11-12,14-15,19,21-22H,3,7-10,13H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: NLLLXCNWYIEPDM-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.25013474
• LogD (pH = 7.4): 2.2405925
• Log P: 3.36345
• Molar Refractivity: 108.1943 cm^3
• Polarizability: 41.227757 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -3.76
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4