N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 688208
• Molecular Formular: C17H20N4O4S2
• Molecular Mass: 408.4951
• Monoisotopic Mass: 408.09259714
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)[C@@H]3OCCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)[C@H]1CCCO1
• InChI: InChI=1S/C17H20N4O4S2/c1-11-18-19-17(26-11)20-27(23,24)14-5-4-12-6-7-21(10-13(12)9-14)16(22)15-3-2-8-25-15/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,19,20)/t15-/m1/s1
• InChIKey: AAPHARDUIHHNPY-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.664002
• LogD (pH = 7.4): 0.054689407
• Log P: 0.69508374
• Molar Refractivity: 101.9986 cm^3
• Polarizability: 39.182674 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -2.59
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 3