8-(4-aminopyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 330686
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2nccc(n2)N)CCC1=O
• InChI: InChI=1S/C17H27N5O2/c1-24-11-3-10-21-12-17(7-4-15(21)23)6-2-9-22(13-17)16-19-8-5-14(18)20-16/h5,8H,2-4,6-7,9-13H2,1H3,(H2,18,19,20)
• InChIKey: BHIXCHUUBZDEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.606897
• LogD (pH = 7.4): 0.4689745
• Log P: 0.65553194
• Molar Refractivity: 95.0278 cm^3
• Polarizability: 35.223373 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.09
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5