2-(2-methoxyethyl)-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 718604
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCOC)CCC2)oc(cc1)CSC
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc(o2)CSC)CCC1=O
• InChI: InChI=1S/C19H28N2O4S/c1-24-11-10-20-13-19(8-6-17(20)22)7-3-9-21(14-19)18(23)16-5-4-15(25-16)12-26-2/h4-5H,3,6-14H2,1-2H3
• InChIKey: NNLRUPYFICXLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-{5-[(methylthio)methyl]-2-furoyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.96008253
• LogD (pH = 7.4): 0.9600827
• Log P: 0.9600827
• Molar Refractivity: 102.8993 cm^3
• Polarizability: 39.36309 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.9
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 6