8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 401862
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1nccs1
• Canonical SMILES: O=C1CCC2(CCN1Cc1nccs1)CCCO2
• InChI: InChI=1S/C13H18N2O2S/c16-12-2-4-13(3-1-8-17-13)5-7-15(12)10-11-14-6-9-18-11/h6,9H,1-5,7-8,10H2
• InChIKey: QTEPGWYOKAPEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5026229
• LogD (pH = 7.4): 0.5028142
• Log P: 0.5028166
• Molar Refractivity: 69.3123 cm^3
• Polarizability: 27.006744 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -2.31
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2