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

• ChemBase ID: 607001
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CN)CC2)cc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C19H23N3O3S/c1-14(15-5-3-2-4-6-15)21-26(24,25)18-8-7-17-13-22(19(23)12-20)10-9-16(17)11-18/h2-8,11,14,21H,9-10,12-13,20H2,1H3
• InChIKey: JYSYMYINYLKIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2591869
• LogD (pH = 7.4): 0.4243651
• Log P: 1.1446043
• Molar Refractivity: 101.6272 cm^3
• Polarizability: 40.082973 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.47
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4