7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 547108
• Molecular Formular: C20H29FN2O2S
• Molecular Mass: 380.5198632
• Monoisotopic Mass: 380.1933774
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC2(C1)CCCN(C2=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H29FN2O2S/c1-25-17-5-6-18(21)16(13-17)14-23-10-3-7-20(19(23)24)8-11-22(15-20)9-4-12-26-2/h5-6,13H,3-4,7-12,14-15H2,1-2H3
• InChIKey: DSROLEYHKCMUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(methylthio)propyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6131837
• LogD (pH = 7.4): 0.1616988
• Log P: 2.8598187
• Molar Refractivity: 105.7305 cm^3
• Polarizability: 40.77984 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -2.83
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5