2-cyclopropanecarbonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 822039
• Molecular Formular: C16H18N4O3S2
• Molecular Mass: 378.46912
• Monoisotopic Mass: 378.08203246
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)C3CC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)C1CC1
• InChI: InChI=1S/C16H18N4O3S2/c1-10-17-18-16(24-10)19-25(22,23)14-5-4-11-6-7-20(9-13(11)8-14)15(21)12-2-3-12/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,18,19)
• InChIKey: GMWJMAWPSUXOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-cyclopropanecarbonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(cyclopropylcarbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0001659
• LogD (pH = 7.4): 0.39085346
• Log P: 1.0312477
• Molar Refractivity: 95.6581 cm^3
• Polarizability: 36.615486 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.92
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3