7-[(2,3-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 688303
• Molecular Formular: C19H28F2N2S
• Molecular Mass: 354.5008264
• Monoisotopic Mass: 354.19412635
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(CC2)CCCSC)CCC1
• Canonical SMILES: CSCCCN1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H28F2N2S/c1-24-12-4-10-22-11-8-19(14-22)7-3-9-23(15-19)13-16-5-2-6-17(20)18(16)21/h2,5-6H,3-4,7-15H2,1H3
• InChIKey: YSSSPJPEGWRPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-difluorobenzyl)-2-[3-(methylthio)propyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.53931004
• LogD (pH = 7.4): 1.1011176
• Log P: 3.7560651
• Molar Refractivity: 99.6524 cm^3
• Polarizability: 38.2229 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.39
• LOG S: -3.33
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5