2-ethyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 704418
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2nc(C)nc(c2C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O/c1-5-21-11-18(9-7-16(21)23)8-6-10-22(12-18)17-13(2)14(3)19-15(4)20-17/h5-12H2,1-4H3
• InChIKey: MDSLLEVPJRMFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-(2,5,6-trimethyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2680433
• LogD (pH = 7.4): 2.454847
• Log P: 2.5477347
• Molar Refractivity: 93.4782 cm^3
• Polarizability: 34.97646 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -3.32
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2