1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 829321
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H23N3O3/c1-11-13(12(2)20)10-17-15(18-11)19-7-5-16(6-8-19)14(21)4-3-9-22-16/h10,14,21H,3-9H2,1-2H3
• InChIKey: KZIQDZMSMKVXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-methylpyrimidin-5-yl)ethanone
• Synonyms: 1-[2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-4-methylpyrimidin-5-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978919
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.18466309
• LogD (pH = 7.4): 0.18598339
• Log P: 0.18600036
• Molar Refractivity: 83.9598 cm^3
• Polarizability: 31.645885 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -2.88
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2