N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{1-oxa-7-azaspiro[3.5]nonane-7-sulfonyl}benzamide

• ChemBase ID: 753299
• Molecular Formular: C18H26N2O4S2
• Molecular Mass: 398.54004
• Monoisotopic Mass: 398.13339932
• SMILES: S(=O)(=O)(N1CCC2(OCC2)CC1)c1cc(C(=O)N(CCSC)C)ccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)N1CCC2(CC1)CCO2)C
• InChI: InChI=1S/C18H26N2O4S2/c1-19(11-13-25-2)17(21)15-4-3-5-16(14-15)26(22,23)20-9-6-18(7-10-20)8-12-24-18/h3-5,14H,6-13H2,1-2H3
• InChIKey: ADZJYFJZMINBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{1-oxa-7-azaspiro[3.5]nonane-7-sulfonyl}benzamide
• IUPAC Traditional name: N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{1-oxa-7-azaspiro[3.5]nonane-7-sulfonyl}benzamide
• Synonyms: N-methyl-N-[2-(methylthio)ethyl]-3-(1-oxa-7-azaspiro[3.5]non-7-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8903798
• LogD (pH = 7.4): 0.8903799
• Log P: 0.8903799
• Molar Refractivity: 105.2685 cm^3
• Polarizability: 41.026245 Å^3
• Polar Surface Area: 66.92 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: 1.05
• LOG S: -3.0
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5