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

• ChemBase ID: 577508
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1ncccn1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccn1
• InChI: InChI=1S/C20H24N4O/c1-25-16-5-2-4-15(12-16)17-13-24(20-21-8-3-9-22-20)18-14-6-10-23(11-7-14)19(17)18/h2-5,8-9,12,14,17-19H,6-7,10-11,13H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: OQDGIFYKBAFZHQ-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.19112703
• LogD (pH = 7.4): 1.5720334
• Log P: 2.6158724
• Molar Refractivity: 98.6084 cm^3
• Polarizability: 37.625343 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.63
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3