7-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 853239
• Molecular Formular: C15H22N2O2S2
• Molecular Mass: 326.47738
• Monoisotopic Mass: 326.11226995
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C15H22N2O2S2/c1-20-9-13-16-12(8-21-13)3-6-17-10-15(4-2-14(17)18)5-7-19-11-15/h8H,2-7,9-11H2,1H3
• InChIKey: MWDZHTNTDPVPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.47
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.54

JChem

• Molar Refractivity: 86.3387 cm^3
• Polarizability: 33.738457 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1587219
• LogD (pH = 7.4): 1.1588202
• Log P: 1.1588215