{2-[7-(cyclobutylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}urea

• ChemBase ID: 658702
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CNC(=O)N)CCc2cc1)NC1CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C16H22N4O4S/c17-16(22)18-9-15(21)20-7-6-11-4-5-14(8-12(11)10-20)25(23,24)19-13-2-1-3-13/h4-5,8,13,19H,1-3,6-7,9-10H2,(H3,17,18,22)
• InChIKey: JFJDHGREVORCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[7-(cyclobutylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[7-(cyclobutylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethylurea
• Synonyms: 2-[N-(aminocarbonyl)glycyl]-N-cyclobutyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105057
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5175729
• LogD (pH = 7.4): -0.5183213
• Log P: -0.5175633
• Molar Refractivity: 92.5285 cm^3
• Polarizability: 36.20054 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.05
• LOG S: -3.22
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4