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

• ChemBase ID: 744730
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCCOC)CCC2)cc(nc1N)N
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2cc(N)nc(n2)N)CCC1=O
• InChI: InChI=1S/C17H28N6O2/c1-25-9-3-8-23-12-17(6-4-15(23)24)5-2-7-22(11-17)14-10-13(18)20-16(19)21-14/h10H,2-9,11-12H2,1H3,(H4,18,19,20,21)
• InChIKey: LWNIUMXLGJHATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,6-diaminopyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2,6-diaminopyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2,6-diamino-4-pyrimidinyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.081669
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.050379
• LogD (pH = 7.4): 0.24064088
• Log P: 0.4210635
• Molar Refractivity: 100.0417 cm^3
• Polarizability: 36.37301 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.31
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 5