(3S,4R)-3-methoxy-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 849728
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c12c(N3C[C@@H]([C@@H](CC3)N)OC)ncnc1[nH]cn2
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H16N6O/c1-18-8-4-17(3-2-7(8)12)11-9-10(14-5-13-9)15-6-16-11/h5-8H,2-4,12H2,1H3,(H,13,14,15,16)/t7-,8+/m1/s1
• InChIKey: XRURCORWDIPXGO-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9602165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.50949
• LogD (pH = 7.4): -2.3521574
• Log P: -0.84780025
• Molar Refractivity: 67.5576 cm^3
• Polarizability: 25.894676 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -1.18
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2