(2R,3R,6R)-3-(4-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 818358
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H24N6O/c1-28-15-4-2-13(3-5-15)16-10-27(18-14-6-8-26(9-7-14)19(16)18)21-17-20(23-11-22-17)24-12-25-21/h2-5,11-12,14,16,18-19H,6-10H2,1H3,(H,22,23,24,25)/t16-,18+,19+/m0/s1
• InChIKey: AQLKSMMSQKQIMX-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(9H-purin-6-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.878731
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9289439
• LogD (pH = 7.4): 0.7439046
• Log P: 1.906946
• Molar Refractivity: 107.839 cm^3
• Polarizability: 41.284737 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -3.72
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3