4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 327139
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)C2CCS(=O)(=O)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20N4O4S/c22-17(12-6-10-26(23,24)11-7-12)21-9-3-5-14(21)16-19-15(20-25-16)13-4-1-2-8-18-13/h1-2,4,8,12,14H,3,5-7,9-11H2
• InChIKey: WZHCNNWWJPMSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1λ^6-thiane-1,1-dione
• Synonyms: 2-(5-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5726476
• LogD (pH = 7.4): 0.5726481
• Log P: 0.5726481
• Molar Refractivity: 105.0887 cm^3
• Polarizability: 37.25308 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.47
• LOG S: -2.85
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 3