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

• ChemBase ID: 615514
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCO)CC2)nccc1OC
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2nccc(n2)OC)CCC1=O
• InChI: InChI=1S/C16H24N4O3/c1-23-13-3-7-17-15(18-13)19-8-5-16(6-9-19)4-2-14(22)20(12-16)10-11-21/h3,7,21H,2,4-6,8-12H2,1H3
• InChIKey: VNAGLXDRYPHWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41769466
• LogD (pH = 7.4): 0.4671221
• Log P: 0.46779293
• Molar Refractivity: 87.328 cm^3
• Polarizability: 32.876984 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.78
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4