2-(2-methoxyethyl)-9-[2-(methylsulfanyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 583613
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2ccccc2SC)CCC1=O
• InChI: InChI=1S/C20H28N2O3S/c1-25-14-13-22-15-20(8-7-18(22)23)9-11-21(12-10-20)19(24)16-5-3-4-6-17(16)26-2/h3-6H,7-15H2,1-2H3
• InChIKey: NRQRYBODNVFUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-9-[2-(methylsulfanyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-9-[2-(methylsulfanyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-9-[2-(methylthio)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.737023
• LogD (pH = 7.4): 1.7370232
• Log P: 1.7370232
• Molar Refractivity: 105.8943 cm^3
• Polarizability: 40.597725 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.33
• LOG S: -3.08
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5