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

• ChemBase ID: 363336
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c12c(N3CCC4(CN(C(C(=O)O)C4)CCC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H24N6O2/c1-2-5-23-9-17(8-12(23)16(24)25)3-6-22(7-4-17)15-13-14(19-10-18-13)20-11-21-15/h10-12H,2-9H2,1H3,(H,24,25)(H,18,19,20,21)
• InChIKey: GTLJAIWSTPVMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4719622
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4523933
• LogD (pH = 7.4): -1.6495326
• Log P: -1.4092237
• Molar Refractivity: 94.3656 cm^3
• Polarizability: 36.04297 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -5.39
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4