7-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 327712
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc3c(c(c1)C)ccc(c3)SC)CC2
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C18H19N3O2S/c1-11-7-15(19-14-8-12(24-2)3-4-13(11)14)21-6-5-18(10-21)9-16(22)20-17(18)23/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,22,23)
• InChIKey: VXDBGDLCMIJKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[4-methyl-7-(methylthio)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0900373
• LogD (pH = 7.4): 2.8173869
• Log P: 2.8448424
• Molar Refractivity: 95.6602 cm^3
• Polarizability: 37.43444 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -4.41
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2