3-{ethyl[(5-ethylpyridin-2-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 765033
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: S1(=O)(=O)CC(N(Cc2ncc(cc2)CC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C14H22N2O2S/c1-3-12-5-6-13(15-9-12)10-16(4-2)14-7-8-19(17,18)11-14/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3
• InChIKey: CIOCYURXCBQUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{ethyl[(5-ethylpyridin-2-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{ethyl[(5-ethylpyridin-2-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(5-ethylpyridin-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4257655
• LogD (pH = 7.4): 0.86353743
• Log P: 0.8733237
• Molar Refractivity: 76.8634 cm^3
• Polarizability: 30.894295 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.97
• LOG S: 0.22
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5