2-(2-amino-9H-purin-6-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 661017
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Nc1nc(N2CCC3(C2)CCCN(C3=O)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C14H19N7O/c1-20-5-2-3-14(12(20)22)4-6-21(7-14)11-9-10(17-8-16-9)18-13(15)19-11/h8H,2-7H2,1H3,(H3,15,16,17,18,19)
• InChIKey: UZJRCSZENXVJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-9H-purin-6-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(2-amino-9H-purin-6-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(2-amino-9H-purin-6-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2073983
• LogD (pH = 7.4): 0.2057888
• Log P: 0.2077262
• Molar Refractivity: 83.5868 cm^3
• Polarizability: 30.834743 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.0
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 1