3-methyl-2-oxo-N-[2-(propylsulfanyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 480866
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1c(SCCC)cccc1)CC2)C
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-12-25-15-7-5-4-6-14(15)19-16(22)21-10-8-18(9-11-21)13-20(2)17(23)24-18/h4-7H,3,8-13H2,1-2H3,(H,19,22)
• InChIKey: HETMLKWTIVHPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-N-[2-(propylsulfanyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 3-methyl-2-oxo-N-[2-(propylsulfanyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• Synonyms: 3-methyl-2-oxo-N-[2-(propylthio)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.97

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.449355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3537676
• LogD (pH = 7.4): 2.353764
• Log P: 2.3537676
• Molar Refractivity: 100.7383 cm^3
• Polarizability: 38.26897 Å^3
• Polar Surface Area: 61.88 Å^2