7-{[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 430664
• Molecular Formular: C16H20N2O4S2
• Molecular Mass: 368.471
• Monoisotopic Mass: 368.08644913
• SMILES: S(=O)(=O)(c1cc(sc1C)c1oncc1)N1CC2(COCC2)CCC1
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)N1CCCC2(C1)COCC2)c1ccno1
• InChI: InChI=1S/C16H20N2O4S2/c1-12-15(9-14(23-12)13-3-6-17-22-13)24(19,20)18-7-2-4-16(10-18)5-8-21-11-16/h3,6,9H,2,4-5,7-8,10-11H2,1H3
• InChIKey: WQIWSBLCAMKQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-ylsulfonyl]-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-[(5-isoxazol-5-yl-2-methyl-3-thienyl)sulfonyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8635709
• LogD (pH = 7.4): 1.8635718
• Log P: 1.8635718
• Molar Refractivity: 92.2172 cm^3
• Polarizability: 37.01957 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -4.24
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 2