8-(2-amino-9H-purin-6-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 669039
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H21N7O2/c1-21-7-15(6-9(21)13(23)24)2-4-22(5-3-15)12-10-11(18-8-17-10)19-14(16)20-12/h8-9H,2-7H2,1H3,(H,23,24)(H3,16,17,18,19,20)
• InChIKey: RVAZJNIRFRXZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-9H-purin-6-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(2-amino-9H-purin-6-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(2-amino-9H-purin-6-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2794803
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.4017398
• LogD (pH = 7.4): -2.7382631
• Log P: -2.39719
• Molar Refractivity: 89.7394 cm^3
• Polarizability: 33.52434 Å^3
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.66
• LOG S: -4.25
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 2