2-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-9-oxa-2-azaspiro[5.5]undecane

• ChemBase ID: 468319
• Molecular Formular: C18H29N3OS
• Molecular Mass: 335.50736
• Monoisotopic Mass: 335.20313356
• SMILES: c1(ncc(CN2CC3(CCC2)CCOCC3)cn1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C18H29N3OS/c1-2-3-11-23-17-19-12-16(13-20-17)14-21-8-4-5-18(15-21)6-9-22-10-7-18/h12-13H,2-11,14-15H2,1H3
• InChIKey: MKAURNXVMBFFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-9-oxa-2-azaspiro[5.5]undecane
• IUPAC Traditional name: 2-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-9-oxa-2-azaspiro[5.5]undecane
• Synonyms: 2-{[2-(butylthio)pyrimidin-5-yl]methyl}-9-oxa-2-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8899395
• LogD (pH = 7.4): 2.6447988
• Log P: 3.28908
• Molar Refractivity: 98.4537 cm^3
• Polarizability: 38.155807 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.25
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6