4-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 372064
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: S1(=O)(=O)CCN(Cc2c(=O)[nH]c3c(c2)cc2c(c3)CCC2)CC1
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20N2O3S/c20-17-15(11-19-4-6-23(21,22)7-5-19)9-14-8-12-2-1-3-13(12)10-16(14)18-17/h8-10H,1-7,11H2,(H,18,20)
• InChIKey: HBUFAAQEDCVARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 3-[(1,1-dioxidothiomorpholin-4-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0872822
• LogD (pH = 7.4): 1.0886924
• Log P: 1.0887105
• Molar Refractivity: 91.6208 cm^3
• Polarizability: 34.98033 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -2.96
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 2