4-{3-azaspiro[5.5]undecan-9-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 576553
• Molecular Formular: C14H26N2O2S
• Molecular Mass: 286.43344
• Monoisotopic Mass: 286.17149908
• SMILES: S1(=O)(=O)CCN(CC1)C1CCC2(CC1)CCNCC2
• Canonical SMILES: O=S1(=O)CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C14H26N2O2S/c17-19(18)11-9-16(10-12-19)13-1-3-14(4-2-13)5-7-15-8-6-14/h13,15H,1-12H2
• InChIKey: UDJORGQZEQSFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-azaspiro[5.5]undecan-9-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{3-azaspiro[5.5]undecan-9-yl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 9-(1,1-dioxidothiomorpholin-4-yl)-3-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1672158
• LogD (pH = 7.4): -2.6613488
• Log P: 0.096918784
• Molar Refractivity: 76.858 cm^3
• Polarizability: 31.557608 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -0.81
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1