2-(2-hydroxyethyl)-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 576839
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(c2ncccn2)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2ncccn2)CCC1=O
• InChI: InChI=1S/C15H22N4O2/c20-10-9-18-11-15(5-3-13(18)21)4-1-8-19(12-15)14-16-6-2-7-17-14/h2,6-7,20H,1,3-5,8-12H2
• InChIKey: PINPGTGVDHZJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-(2-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1846926
• LogD (pH = 7.4): 0.18688609
• Log P: 0.18691413
• Molar Refractivity: 80.3973 cm^3
• Polarizability: 30.333544 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: 0.77
• LOG S: -1.98
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3