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

• ChemBase ID: 644331
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: c1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H22N6/c1-2-4-13(5-3-1)15-10-26(17-14-6-8-25(9-7-14)18(15)17)20-16-19(22-11-21-16)23-12-24-20/h1-5,11-12,14-15,17-18H,6-10H2,(H,21,22,23,24)/t15-,17-,18-/m1/s1
• InChIKey: UWDGSWGRRFTGFV-KBAYOESNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-phenyl-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-phenyl-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-phenyl-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.895408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85300714
• LogD (pH = 7.4): 0.7607508
• Log P: 1.9991599
• Molar Refractivity: 101.3758 cm^3
• Polarizability: 38.77161 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.58
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2