8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 696858
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: n1c(scc1CN1C(=O)CCC2(OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1csc(n1)c1ccccc1)CCCO2
• InChI: InChI=1S/C19H22N2O2S/c22-17-7-9-19(8-4-12-23-19)10-11-21(17)13-16-14-24-18(20-16)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2
• InChIKey: AJALIQURVKHWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5357845
• LogD (pH = 7.4): 2.5358908
• Log P: 2.5358922
• Molar Refractivity: 104.5647 cm^3
• Polarizability: 37.23325 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -4.27
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3