2-(2-hydroxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 853725
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-14(2)19-15(3)20-17(13)21-8-6-18(7-9-21)5-4-16(24)22(12-18)10-11-23/h23H,4-12H2,1-3H3
• InChIKey: HLAAVXXHGRPTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-(2,5,6-trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07515434
• LogD (pH = 7.4): 1.2662053
• Log P: 1.360066
• Molar Refractivity: 95.1759 cm^3
• Polarizability: 35.6112 Å^3
• Polar Surface Area: 69.56 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: 0.88
• LOG S: -2.38
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3