9-(6-ethylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 725591
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(N2CCC3(CC2)OCCCC3O)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C15H23N3O2/c1-2-12-10-14(17-11-16-12)18-7-5-15(6-8-18)13(19)4-3-9-20-15/h10-11,13,19H,2-9H2,1H3
• InChIKey: KQYSDJGFUGEPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-ethylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(6-ethylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(6-ethylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7801433
• LogD (pH = 7.4): 1.2339951
• Log P: 1.2445602
• Molar Refractivity: 78.5514 cm^3
• Polarizability: 29.71852 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.13
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2