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

• ChemBase ID: 364232
• Molecular Formular: C19H25NO4S
• Molecular Mass: 363.4711
• Monoisotopic Mass: 363.15042929
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2CCC3(CC2)CCOCC3)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H25NO4S/c21-17(20-12-8-18(9-13-20)10-14-24-15-11-18)19(6-7-19)25(22,23)16-4-2-1-3-5-16/h1-5H,6-15H2
• InChIKey: SMXXKIYNTMNFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6971425
• LogD (pH = 7.4): 1.6971425
• Log P: 1.6971425
• Molar Refractivity: 95.4788 cm^3
• Polarizability: 38.140938 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.5
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3