8-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 393711
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(c1cc(c2oncc2)ccc1C)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)S(=O)(=O)c1cc(ccc1C)c1ccno1
• InChI: InChI=1S/C18H21N3O4S/c1-13-2-3-14(15-4-7-20-25-15)10-16(13)26(23,24)21-8-5-18(6-9-21)11-17(22)19-12-18/h2-4,7,10H,5-6,8-9,11-12H2,1H3,(H,19,22)
• InChIKey: UFVQZEXFRUZUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[5-(5-isoxazolyl)-2-methylphenyl]sulfonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9245825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68811816
• LogD (pH = 7.4): 0.6881205
• Log P: 0.6881206
• Molar Refractivity: 97.1706 cm^3
• Polarizability: 38.811295 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -2.52
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2