8-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 615532
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: c1(ncc(CN2CCC3(CC(=O)NC3)CC2)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C16H24N4OS/c1-2-7-22-15-17-9-13(10-18-15)11-20-5-3-16(4-6-20)8-14(21)19-12-16/h9-10H,2-8,11-12H2,1H3,(H,19,21)
• InChIKey: INOZMILZDAFGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[2-(propylthio)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.94383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6918717
• LogD (pH = 7.4): 0.9414458
• Log P: 1.2899864
• Molar Refractivity: 90.9561 cm^3
• Polarizability: 34.989307 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.08
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5