3-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 597802
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: S1(=O)(=O)C=CC(C1)NCCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H20N2O3S/c19-16(5-8-17-15-7-10-22(20,21)12-15)18-9-6-13-3-1-2-4-14(13)11-18/h1-4,7,10,15,17H,5-6,8-9,11-12H2
• InChIKey: PTJHDMHGOHLNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-2,3-dihydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7518814
• LogD (pH = 7.4): -0.22301967
• Log P: 0.023137094
• Molar Refractivity: 85.4763 cm^3
• Polarizability: 33.956154 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: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -2.72
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4