methyl 6-[(oxolan-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 842033
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)OC)CC2)cc1)NC1CCOC1
• Canonical SMILES: COC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1CCOC1
• InChI: InChI=1S/C15H20N2O5S/c1-21-15(18)17-6-4-11-8-14(3-2-12(11)9-17)23(19,20)16-13-5-7-22-10-13/h2-3,8,13,16H,4-7,9-10H2,1H3
• InChIKey: GRZNMBHNHJEXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(oxolan-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: methyl 6-[(oxolan-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: methyl 6-[(tetrahydrofuran-3-ylamino)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.111506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53164035
• LogD (pH = 7.4): 0.5309029
• Log P: 0.53164977
• Molar Refractivity: 84.4698 cm^3
• Polarizability: 33.40141 Å^3
• Polar Surface Area: 84.94 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: 0.24
• LOG S: -3.2
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3