3-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 328206
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H24N2O4S/c1-2-17-12-16(10-15(17)20)4-6-18(7-5-16)14(19)9-13-3-8-23(21,22)11-13/h3,8,13H,2,4-7,9-12H2,1H3
• InChIKey: ISYFGYSTLDHGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 8-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801315
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5768414
• LogD (pH = 7.4): -1.5768406
• Log P: -1.5768406
• Molar Refractivity: 87.5918 cm^3
• Polarizability: 34.430252 Å^3
• Polar Surface Area: 74.76 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: -0.37
• LOG S: -2.68
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3