9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 344963
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(nc(c(cn1)C)CC)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCc1nc(ncc1C)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H25N3O2/c1-3-13-12(2)11-17-15(18-13)19-8-6-16(7-9-19)14(20)5-4-10-21-16/h11,14,20H,3-10H2,1-2H3
• InChIKey: HHPFSLFXXMHYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(4-ethyl-5-methyl-2-pyrimidinyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8335307
• LogD (pH = 7.4): 1.8421983
• Log P: 1.8423101
• Molar Refractivity: 83.2251 cm^3
• Polarizability: 31.484531 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: 2.7
• LOG S: -3.63
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2