7-{2-[3-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 788920
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C16H18N2O3S/c1-22-12-4-2-3-11(7-12)8-14(20)18-6-5-16(10-18)9-13(19)17-15(16)21/h2-4,7H,5-6,8-10H2,1H3,(H,17,19,21)
• InChIKey: PGWAIVRHWHFZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[3-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{2-[3-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[3-(methylthio)phenyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74941224
• LogD (pH = 7.4): 0.748587
• Log P: 0.7494228
• Molar Refractivity: 84.8788 cm^3
• Polarizability: 32.840584 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.29
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3