butyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 327277
• Molecular Formular: C17H22N4O4S2
• Molecular Mass: 410.51098
• Monoisotopic Mass: 410.1082472
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)OCCCC)CCc2cc1
• Canonical SMILES: CCCCOC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O4S2/c1-3-4-9-25-17(22)21-8-7-13-5-6-15(10-14(13)11-21)27(23,24)20-16-19-18-12(2)26-16/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,19,20)
• InChIKey: UQDMCFPPBIWCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: butyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: butyl 7-{[(5-methyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.572961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1635594
• LogD (pH = 7.4): 1.554244
• Log P: 2.1946416
• Molar Refractivity: 103.7561 cm^3
• Polarizability: 39.89209 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.44
• LOG S: -4.28
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6