9-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 505574
• Molecular Formular: C17H27N3OS
• Molecular Mass: 321.48078
• Monoisotopic Mass: 321.1874835
• SMILES: c1(ncc(CN2CC3(OCC2)CCCC3)cn1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCOC2(C1)CCCC2)C
• InChI: InChI=1S/C17H27N3OS/c1-3-14(2)22-16-18-10-15(11-19-16)12-20-8-9-21-17(13-20)6-4-5-7-17/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: QZVTZWNPCGJNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5974426
• LogD (pH = 7.4): 3.41445
• Log P: 3.446455
• Molar Refractivity: 93.137 cm^3
• Polarizability: 36.313576 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -3.0
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5