7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 652755
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CSCc1cc(cc(c1)C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-5-13(2)7-14(6-12)9-24-10-16(22)20-4-3-18(11-20)8-15(21)19-17(18)23/h5-7H,3-4,8-11H2,1-2H3,(H,19,21,23)
• InChIKey: UCXMPNPZFXGECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[(3,5-dimethylbenzyl)thio]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): 1.5479679
• LogD (pH = 7.4): 1.5471426
• Log P: 1.5479784
• Molar Refractivity: 94.6224 cm^3
• Polarizability: 36.38519 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.54
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4