2-cyclobutanecarbonyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 578815
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)C3CCC3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C)C1CCC1
• InChI: InChI=1S/C22H26N2O3S/c1-16(17-6-3-2-4-7-17)23-28(26,27)21-11-10-20-15-24(13-12-19(20)14-21)22(25)18-8-5-9-18/h2-4,6-7,10-11,14,16,18,23H,5,8-9,12-13,15H2,1H3
• InChIKey: GKYLGAOMZKVMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutanecarbonyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-cyclobutanecarbonyl-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(cyclobutylcarbonyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3765357
• LogD (pH = 7.4): 3.3757877
• Log P: 3.3765452
• Molar Refractivity: 110.2677 cm^3
• Polarizability: 43.349194 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -5.03
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4