N-{[8-(5-acetyl-4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 659643
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H26N4O3/c1-12-16(13(2)23)11-20-17(21-12)22-8-6-18(7-9-22)5-4-15(25-18)10-19-14(3)24/h11,15H,4-10H2,1-3H3,(H,19,24)
• InChIKey: PDJPOZSOBBPBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(5-acetyl-4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[8-(5-acetyl-4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: N-{[8-(5-acetyl-4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10337225
• LogD (pH = 7.4): -0.102051705
• Log P: -0.10203484
• Molar Refractivity: 95.0611 cm^3
• Polarizability: 35.922653 Å^3
• Polar Surface Area: 84.42 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: 0.76
• LOG S: -2.96
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4