8-[1-(benzenesulfonyl)cyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 588945
• Molecular Formular: C18H23NO4S
• Molecular Mass: 349.44452
• Monoisotopic Mass: 349.13477922
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2CCC3(OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H23NO4S/c20-16(19-12-10-17(11-13-19)7-4-14-23-17)18(8-9-18)24(21,22)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
• InChIKey: ZKEZOSTZGRJYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(benzenesulfonyl)cyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-[1-(benzenesulfonyl)cyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane
• Synonyms: 8-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3729788
• LogD (pH = 7.4): 1.3729788
• Log P: 1.3729788
• Molar Refractivity: 90.6699 cm^3
• Polarizability: 36.30538 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: 0.8
• LOG S: -2.43
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3