8-(2-amino-9H-purin-6-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 608458
• Molecular Formular: C14H17N7O3
• Molecular Mass: 331.32988
• Monoisotopic Mass: 331.13928744
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc(N)nc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C14H17N7O3/c15-13-18-10-9(16-6-17-10)11(19-13)21-3-1-14(2-4-21)7(12(23)24)5-8(22)20-14/h6-7H,1-5H2,(H,20,22)(H,23,24)(H3,15,16,17,18,19)
• InChIKey: UQZUWOMXOONAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-9H-purin-6-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2-amino-9H-purin-6-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2-amino-9H-purin-6-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.734887
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.9680362
• LogD (pH = 7.4): -4.485381
• Log P: -1.3435893
• Molar Refractivity: 84.6703 cm^3
• Polarizability: 31.457067 Å^3
• Polar Surface Area: 150.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.9
• LOG S: -2.16
• Polar Surface Area: 150.12 Å^2
• Rotatable Bonds: 2