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

• ChemBase ID: 404953
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2nc(N)nc3c2nc[nH]3)CCC1=O
• InChI: InChI=1S/C18H27N7O2/c1-27-9-3-8-24-10-18(6-4-13(24)26)5-2-7-25(11-18)16-14-15(21-12-20-14)22-17(19)23-16/h12H,2-11H2,1H3,(H3,19,20,21,22,23)
• InChIKey: DZVBZWMGQRWLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70557
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.308923
• LogD (pH = 7.4): 0.30731577
• Log P: 0.30925217
• Molar Refractivity: 103.8909 cm^3
• Polarizability: 38.892056 Å^3
• Polar Surface Area: 113.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -3.04
• Polar Surface Area: 113.26 Å^2
• Rotatable Bonds: 5