9-(5-fluoro-2-methylbenzenesulfonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 420639
• Molecular Formular: C19H27FN2O4S
• Molecular Mass: 398.4920832
• Monoisotopic Mass: 398.16755657
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)S(=O)(=O)c2cc(F)ccc2C)CCC1=O
• InChI: InChI=1S/C19H27FN2O4S/c1-15-3-4-16(20)13-17(15)27(24,25)22-9-7-19(8-10-22)6-5-18(23)21(14-19)11-12-26-2/h3-4,13H,5-12,14H2,1-2H3
• InChIKey: KUZARAHNKPYOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-fluoro-2-methylbenzenesulfonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-fluoro-2-methylbenzenesulfonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-fluoro-2-methylphenyl)sulfonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5203197
• LogD (pH = 7.4): 1.5203198
• Log P: 1.5203198
• Molar Refractivity: 101.4725 cm^3
• Polarizability: 39.65838 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.27
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4