3-methyl-6-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 406482
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: S(=O)(=O)(N1CC2(COCC2)CCC1)c1cc2oc(=O)n(c2cc1)C
• Canonical SMILES: Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H20N2O5S/c1-17-13-4-3-12(9-14(13)23-15(17)19)24(20,21)18-7-2-5-16(10-18)6-8-22-11-16/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: JREIJSLGKJXNIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-6-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}-1,3-benzoxazol-2-one
• Synonyms: 3-methyl-6-(2-oxa-7-azaspiro[4.5]dec-7-ylsulfonyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7312378
• LogD (pH = 7.4): 0.7312379
• Log P: 0.7312379
• Molar Refractivity: 87.1374 cm^3
• Polarizability: 34.489635 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -3.56
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1