1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 835142
• Molecular Formular: C20H27N5S
• Molecular Mass: 369.52688
• Monoisotopic Mass: 369.19871689
• SMILES: N1(C2(CCN(c3ncccc3)CC2)CCC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C20H27N5S/c1-2-26-19-22-14-17(15-23-19)16-25-11-5-7-20(25)8-12-24(13-9-20)18-6-3-4-10-21-18/h3-4,6,10,14-15H,2,5,7-9,11-13,16H2,1H3
• InChIKey: IXGYNYQRZJABNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-8-(2-pyridinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13932024
• LogD (pH = 7.4): 2.3015525
• Log P: 3.175443
• Molar Refractivity: 110.3045 cm^3
• Polarizability: 41.77767 Å^3
• Polar Surface Area: 45.15 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: 2.65
• LOG S: -3.15
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5