2-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 781119
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N2O3S/c21-16(13-20-17(22)14-5-1-2-6-15(14)24-20)19-10-3-7-18(9-11-19)8-4-12-23-18/h1-2,5-6H,3-4,7-13H2
• InChIKey: HCLSURMERZVQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2-benzothiazol-3-one
• Synonyms: 2-[2-(1-oxa-8-azaspiro[4.6]undec-8-yl)-2-oxoethyl]-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.02725
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5081161
• LogD (pH = 7.4): 1.5081161
• Log P: 1.5081161
• Molar Refractivity: 92.6561 cm^3
• Polarizability: 36.192142 Å^3
• Polar Surface Area: 49.85 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.49
• Polar Surface Area: 51.54 Å^2