4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 347046
• Molecular Formular: C16H27NO5S
• Molecular Mass: 345.45428
• Monoisotopic Mass: 345.16099397
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CCC3(CC2)OCCCC3O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H27NO5S/c18-14-2-1-9-22-16(14)5-7-17(8-6-16)15(19)12-13-3-10-23(20,21)11-4-13/h13-14,18H,1-12H2
• InChIKey: HWVWRMNVLMZDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1λ^6-thiane-1,1-dione
• Synonyms: 9-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4340551
• LogD (pH = 7.4): -1.4340545
• Log P: -1.4340544
• Molar Refractivity: 86.8082 cm^3
• Polarizability: 34.79506 Å^3
• Polar Surface Area: 83.91 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: -0.66
• LOG S: -1.16
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2