2-(3-hydroxypropyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 581075
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c12c(N3CC4(CN(C(=O)CC4)CCCO)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ncnc3c2nc[nH]3)CCC1=O
• InChI: InChI=1S/C17H24N6O2/c24-8-2-7-22-9-17(5-3-13(22)25)4-1-6-23(10-17)16-14-15(19-11-18-14)20-12-21-16/h11-12,24H,1-10H2,(H,18,19,20,21)
• InChIKey: IWCQXTJTGQXFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.82
• LOG S: -2.41
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 94.4933 cm^3
• Polarizability: 35.83966 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.840194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2950042
• LogD (pH = 7.4): -0.18854137
• Log P: -0.18373439