4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 794547
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: S1(=O)(=O)N(CCC(=O)N2c3c(CCC2)cccc3)CCOC1
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCOCS1(=O)=O
• InChI: InChI=1S/C15H20N2O4S/c18-15(7-9-16-10-11-21-12-22(16,19)20)17-8-3-5-13-4-1-2-6-14(13)17/h1-2,4,6H,3,5,7-12H2
• InChIKey: LBZDYRIJMRTSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 1-[3-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)propanoyl]-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.806992
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30030358
• LogD (pH = 7.4): 0.30030358
• Log P: 0.30030358
• Molar Refractivity: 82.3903 cm^3
• Polarizability: 32.697414 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -3.08
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3