2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 317440
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(=O)n(CC(=O)NCC2OC3(CCN(CC3)C(C)C)CC2)cccn1
• Canonical SMILES: CC(N1CCC2(CC1)CCC(O2)CNC(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-14(2)21-10-6-18(7-11-21)5-4-15(25-18)12-20-16(23)13-22-9-3-8-19-17(22)24/h3,8-9,14-15H,4-7,10-13H2,1-2H3,(H,20,23)
• InChIKey: WRXDUCJJZQOAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.76426
• LogD (pH = 7.4): -2.460324
• Log P: -0.38546678
• Molar Refractivity: 95.5418 cm^3
• Polarizability: 36.84344 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.88
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5