2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 586200
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC1c1ccccn1
• InChI: InChI=1S/C16H16N2O3S/c19-16(15-14-13(10-22-15)20-8-9-21-14)18-7-3-5-12(18)11-4-1-2-6-17-11/h1-2,4,6,10,12H,3,5,7-9H2
• InChIKey: SYNKRIGATWMTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)pyrrolidin-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8890164
• LogD (pH = 7.4): 1.9030957
• Log P: 1.9032785
• Molar Refractivity: 81.9969 cm^3
• Polarizability: 31.509882 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -1.86
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2