8-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 559904
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: c1(ncc(s1)CN1C(=O)CCC2(OCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C20H24N2O3S/c1-24-17-6-3-2-5-16(17)19-21-13-15(26-19)14-22-11-10-20(8-4-12-25-20)9-7-18(22)23/h2-3,5-6,13H,4,7-12,14H2,1H3
• InChIKey: CLDSDCVKMKZOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4290645
• LogD (pH = 7.4): 2.429187
• Log P: 2.4291885
• Molar Refractivity: 111.3342 cm^3
• Polarizability: 39.766308 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -4.26
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4