2-ethyl-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 500696
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2cnc([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-3-21-11-18(7-5-15(21)23)6-4-8-22(12-18)16(24)9-14-10-19-13(2)20-17(14)25/h10H,3-9,11-12H2,1-2H3,(H,19,20,25)
• InChIKey: JNNYHSJGEKSIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.951656
• LogD (pH = 7.4): -0.9571177
• Log P: -0.95153826
• Molar Refractivity: 93.3455 cm^3
• Polarizability: 35.851376 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.18
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3