8-(6-aminopyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 461237
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCCOC)CCC2)cc(ncn1)N
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2ncnc(c2)N)CCC1=O
• InChI: InChI=1S/C17H27N5O2/c1-24-9-3-8-22-12-17(6-4-16(22)23)5-2-7-21(11-17)15-10-14(18)19-13-20-15/h10,13H,2-9,11-12H2,1H3,(H2,18,19,20)
• InChIKey: BJLXMZMMVNSOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-aminopyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(6-amino-4-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): -0.96514153
• LogD (pH = 7.4): 0.35556805
• Log P: 0.5712035
• Molar Refractivity: 95.3953 cm^3
• Polarizability: 35.21922 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: 0.7
• LOG S: -2.23
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5