8-(4-fluoro-2-methylbenzenesulfonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 696080
• Molecular Formular: C15H19FN2O3S
• Molecular Mass: 326.3863632
• Monoisotopic Mass: 326.1100417
• SMILES: S(=O)(=O)(N1CCC2(CC(=O)NC2)CC1)c1c(cc(cc1)F)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)S(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C15H19FN2O3S/c1-11-8-12(16)2-3-13(11)22(20,21)18-6-4-15(5-7-18)9-14(19)17-10-15/h2-3,8H,4-7,9-10H2,1H3,(H,17,19)
• InChIKey: LWQCBBWLXNAWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-fluoro-2-methylbenzenesulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(4-fluoro-2-methylbenzenesulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(4-fluoro-2-methylphenyl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8990506
• LogD (pH = 7.4): 0.8990505
• Log P: 0.89905065
• Molar Refractivity: 80.9313 cm^3
• Polarizability: 31.6108 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.63
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1