4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 339810
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC3(C(=O)NCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H22N2O4S/c17-12(11-2-8-21(19,20)9-3-11)16-7-5-14(10-16)4-1-6-15-13(14)18/h11H,1-10H2,(H,15,18)
• InChIKey: ZQGLQEQAWLPZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1λ^6-thiane-1,1-dione
• Synonyms: 2-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -2.03
• LOG S: -1.07
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 78.0807 cm^3
• Polarizability: 31.021935 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.012906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5548409
• LogD (pH = 7.4): -1.5548403
• Log P: -1.5548402