7-[(3,4-difluorophenyl)methyl]-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 654109
• Molecular Formular: C22H28F2N4S
• Molecular Mass: 418.5463264
• Monoisotopic Mass: 418.20027436
• SMILES: c1(ncc(CN2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H28F2N4S/c1-2-29-21-25-11-18(12-26-21)14-28-9-7-22(16-28)6-3-8-27(15-22)13-17-4-5-19(23)20(24)10-17/h4-5,10-12H,2-3,6-9,13-16H2,1H3
• InChIKey: DMMSQXQYGREHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,4-difluorobenzyl)-2-{[2-(ethylthio)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5657846
• LogD (pH = 7.4): 3.0458956
• Log P: 4.1088247
• Molar Refractivity: 116.5947 cm^3
• Polarizability: 44.20871 Å^3
• Polar Surface Area: 32.26 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: 4.3
• LOG S: -3.65
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5