7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decane

• ChemBase ID: 694208
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)S(=O)(=O)C)F
• InChI: InChI=1S/C17H25FN2O3S/c1-23-15-4-5-16(18)14(10-15)11-19-8-3-6-17(12-19)7-9-20(13-17)24(2,21)22/h4-5,10H,3,6-9,11-13H2,1-2H3
• InChIKey: VISJRWKOZJMBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-(methylsulfonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.525227
• LogD (pH = 7.4): 0.9598856
• Log P: 1.1693887
• Molar Refractivity: 91.9341 cm^3
• Polarizability: 36.34013 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.69
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3