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

• ChemBase ID: 474373
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CSc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C16H18N2O4S/c1-22-11-3-2-4-12(7-11)23-9-14(20)18-6-5-16(10-18)8-13(19)17-15(16)21/h2-4,7H,5-6,8-10H2,1H3,(H,17,19,21)
• InChIKey: QXLNNDOKOPIXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[(3-methoxyphenyl)thio]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12064213
• LogD (pH = 7.4): 0.11981685
• Log P: 0.12065267
• Molar Refractivity: 86.2666 cm^3
• Polarizability: 33.553513 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.01
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4