2-[9-(2-amino-6-methylpyrimidin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase ID: 686744
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC(=O)N)CC2)cc(nc1N)C
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)c2cc(C)nc(n2)N)CCC1=O
• InChI: InChI=1S/C16H24N6O2/c1-11-8-13(20-15(18)19-11)21-6-4-16(5-7-21)3-2-14(24)22(10-16)9-12(17)23/h8H,2-7,9-10H2,1H3,(H2,17,23)(H2,18,19,20)
• InChIKey: OFWICAGQIVUGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(2-amino-6-methylpyrimidin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC Traditional name: 2-[9-(2-amino-6-methylpyrimidin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• Synonyms: 2-[9-(2-amino-6-methylpyrimidin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.784629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5536096
• LogD (pH = 7.4): -1.4191015
• Log P: -0.7109489
• Molar Refractivity: 91.7712 cm^3
• Polarizability: 33.853996 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.7
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 3