(3S,4R)-1-(2-amino-9H-purin-6-yl)-3-benzyl-4-methylpiperidin-4-ol

• ChemBase ID: 464056
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Nc1nc(N2CC[C@@]([C@H](C2)Cc2ccccc2)(C)O)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H22N6O/c1-18(25)7-8-24(10-13(18)9-12-5-3-2-4-6-12)16-14-15(21-11-20-14)22-17(19)23-16/h2-6,11,13,25H,7-10H2,1H3,(H3,19,20,21,22,23)/t13-,18+/m0/s1
• InChIKey: OZGINSNPESYKMU-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-9H-purin-6-yl)-3-benzyl-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(2-amino-9H-purin-6-yl)-3-benzyl-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-1-(2-amino-9H-purin-6-yl)-3-benzyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705656
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9118205
• LogD (pH = 7.4): 1.9102136
• Log P: 1.9121497
• Molar Refractivity: 98.4488 cm^3
• Polarizability: 36.77161 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.98
• LOG S: -4.21
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3