8-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 562849
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n1c(cc2n(c1N)cnn2)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2nc(N)n3c(c2)nnc3)CCC1=O
• InChI: InChI=1S/C18H27N7O2/c1-27-9-3-8-24-12-18(6-4-16(24)26)5-2-7-23(11-18)14-10-15-22-20-13-25(15)17(19)21-14/h10,13H,2-9,11-12H2,1H3,(H2,19,21)
• InChIKey: NDLZADDQARQRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(5-amino[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9174463
• LogD (pH = 7.4): -0.8798322
• Log P: -0.7879959
• Molar Refractivity: 106.1814 cm^3
• Polarizability: 38.236748 Å^3
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -2.58
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 5