9-[3-(azetidine-1-carbonyl)benzenesulfonyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 511704
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(N1CCC2(CC1)CCOCC2)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCC2(CC1)CCOCC2)N1CCC1
• InChI: InChI=1S/C19H26N2O4S/c22-18(20-9-2-10-20)16-3-1-4-17(15-16)26(23,24)21-11-5-19(6-12-21)7-13-25-14-8-19/h1,3-4,15H,2,5-14H2
• InChIKey: GYDVPEBBSWWWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(azetidine-1-carbonyl)benzenesulfonyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[3-(azetidine-1-carbonyl)benzenesulfonyl]-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8279719
• LogD (pH = 7.4): 0.82797194
• Log P: 0.82797194
• Molar Refractivity: 100.4925 cm^3
• Polarizability: 39.076595 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -2.33
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2