2-cyclobutanecarbonyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase ID: 767457
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C3CCC3)CCc2ccc1)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1cccc2c1CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C22H26N2O3S/c1-16(17-7-3-2-4-8-17)23-28(26,27)21-12-6-9-18-13-14-24(15-20(18)21)22(25)19-10-5-11-19/h2-4,6-9,12,16,19,23H,5,10-11,13-15H2,1H3
• InChIKey: DBMLMGSOBGZEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutanecarbonyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC Traditional name: 2-cyclobutanecarbonyl-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• Synonyms: 2-(cyclobutylcarbonyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3765311
• LogD (pH = 7.4): 3.3754323
• Log P: 3.3765452
• Molar Refractivity: 110.2677 cm^3
• Polarizability: 43.349598 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