7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 336045
• Molecular Formular: C16H20N2O3S2
• Molecular Mass: 352.4716
• Monoisotopic Mass: 352.09153451
• SMILES: S(=O)(=O)(N1CC2(COCC2)CCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H20N2O3S2/c1-12-17-14-4-3-13(9-15(14)22-12)23(19,20)18-7-2-5-16(10-18)6-8-21-11-16/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: VVYDEOINLIAFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7717711
• LogD (pH = 7.4): 1.7720778
• Log P: 1.7720816
• Molar Refractivity: 89.3267 cm^3
• Polarizability: 36.647736 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -4.44
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1