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

• ChemBase ID: 819287
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(ncc(CN2CC3(CCC2)CCOCC3)cn1)SCc1ccccc1
• Canonical SMILES: O1CCC2(CC1)CCCN(C2)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-2-5-18(6-3-1)16-26-20-22-13-19(14-23-20)15-24-10-4-7-21(17-24)8-11-25-12-9-21/h1-3,5-6,13-14H,4,7-12,15-17H2
• InChIKey: KNKIDCYRDPCADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.294134
• LogD (pH = 7.4): 3.048416
• Log P: 3.689654
• Molar Refractivity: 109.1927 cm^3
• Polarizability: 42.233204 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: 3.24
• LOG S: -3.65
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5