2-(2-methyl-1,3-thiazol-4-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}ethan-1-one

• ChemBase ID: 785563
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: n1c(CC(=O)N2CCC3(OCCC3)CCC2)csc1C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C15H22N2O2S/c1-12-16-13(11-20-12)10-14(18)17-7-2-4-15(6-8-17)5-3-9-19-15/h11H,2-10H2,1H3
• InChIKey: AXXJWWFHWCIELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}ethanone
• Synonyms: 8-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-8-azaspiro[4.6]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.225869
• LogD (pH = 7.4): 1.2272093
• Log P: 1.2272264
• Molar Refractivity: 78.809 cm^3
• Polarizability: 30.59108 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: 1.21
• LOG S: -2.38
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2