3-(thiomorpholine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 332739
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCSCC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCSCC1
• InChI: InChI=1S/C14H16N2O2S/c17-13-11-4-2-1-3-10(11)9-12(15-13)14(18)16-5-7-19-8-6-16/h1-4,12H,5-9H2,(H,15,17)
• InChIKey: WDRSQUWFHALVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiomorpholine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 3-(thiomorpholin-4-ylcarbonyl)-3,4-dihydroisoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7789585
• LogD (pH = 7.4): 0.77895856
• Log P: 0.77895856
• Molar Refractivity: 76.1483 cm^3
• Polarizability: 28.873726 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.36
• LOG S: -1.52
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1