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

• ChemBase ID: 498774
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CC)CCC2)ncc2c1[nH]cn2
• Canonical SMILES: CCN1CC2(CCCN(C2)c2ncc3c(n2)[nH]cn3)CCC1=O
• InChI: InChI=1S/C16H22N6O/c1-2-21-9-16(6-4-13(21)23)5-3-7-22(10-16)15-17-8-12-14(20-15)19-11-18-12/h8,11H,2-7,9-10H2,1H3,(H,17,18,19,20)
• InChIKey: CMHZRAHKEMSFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.529522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8005422
• LogD (pH = 7.4): 0.8857452
• Log P: 0.88754433
• Molar Refractivity: 87.7167 cm^3
• Polarizability: 33.35848 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.83
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2