8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 692449
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C15H20N2O4S/c1-22-9-11-3-4-12(20-11)13(18)17-7-2-5-15(6-8-17)10-16-14(19)21-15/h3-4H,2,5-10H2,1H3,(H,16,19)
• InChIKey: MSAINLPOXRPVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{5-[(methylthio)methyl]-2-furoyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 32.039448 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.318894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8855293
• LogD (pH = 7.4): 0.88552475
• Log P: 0.88552934
• Molar Refractivity: 83.8621 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.55