2-[(3,5-difluorophenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 858163
• Molecular Formular: C18H22F2N2O2S
• Molecular Mass: 368.4412864
• Monoisotopic Mass: 368.13700539
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CSC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O2S/c1-25-11-17(24)21-4-2-18(3-5-21)9-16(23)22(12-18)10-13-6-14(19)8-15(20)7-13/h6-8H,2-5,9-12H2,1H3
• InChIKey: OFIRDDWNBBLDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-difluorophenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3,5-difluorophenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3,5-difluorobenzyl)-8-[(methylthio)acetyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.48049
• LogD (pH = 7.4): 1.4804901
• Log P: 1.4804901
• Molar Refractivity: 94.346 cm^3
• Polarizability: 35.861298 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.14
• LOG S: -3.71
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4