8-(2-amino-6-methoxypyrimidin-4-yl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 776113
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1c(N2CC3(CN(C(=O)CC3)C3CC3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-24-14-9-13(19-16(18)20-14)21-8-2-6-17(10-21)7-5-15(23)22(11-17)12-3-4-12/h9,12H,2-8,10-11H2,1H3,(H2,18,19,20)
• InChIKey: MIYVTWWJOQLWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-amino-6-methoxy-4-pyrimidinyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354849
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22417964
• LogD (pH = 7.4): 1.4252046
• Log P: 1.5448985
• Molar Refractivity: 93.1068 cm^3
• Polarizability: 34.491043 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.04
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3