7-(3-methanesulfonylbenzoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 435478
• Molecular Formular: C15H18N2O5S
• Molecular Mass: 338.37882
• Monoisotopic Mass: 338.09364269
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3(OC(=O)NC3)CCC2)ccc1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C15H18N2O5S/c1-23(20,21)12-5-2-4-11(8-12)13(18)17-7-3-6-15(10-17)9-16-14(19)22-15/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,16,19)
• InChIKey: OVWYZZCDRCNYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-methanesulfonylbenzoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(3-methanesulfonylbenzoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[3-(methylsulfonyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.029491207
• LogD (pH = 7.4): -0.029499032
• Log P: -0.02949098
• Molar Refractivity: 83.0824 cm^3
• Polarizability: 32.595024 Å^3
• Polar Surface Area: 92.78 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: -0.74
• LOG S: -2.35
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 2