5-{2,7-diazaspiro[4.5]decane-7-carbonyl}-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 485722
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: CSc1ncc(c(=O)[nH]1)C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C14H20N4O2S/c1-21-13-16-7-10(11(19)17-13)12(20)18-6-2-3-14(9-18)4-5-15-8-14/h7,15H,2-6,8-9H2,1H3,(H,16,17,19)
• InChIKey: KRUBREDYUHMEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,7-diazaspiro[4.5]decane-7-carbonyl}-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2,7-diazaspiro[4.5]decane-7-carbonyl}-2-(methylsulfanyl)-3H-pyrimidin-4-one
• Synonyms: 5-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-2-(methylthio)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.450324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9186995
• LogD (pH = 7.4): -1.8706164
• Log P: -0.8134945
• Molar Refractivity: 82.4458 cm^3
• Polarizability: 31.877642 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.53
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2