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

• ChemBase ID: 647813
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CCN)CC2)cc1
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3S/c1-15(16-5-3-2-4-6-16)22-27(25,26)19-8-7-18-14-23(20(24)9-11-21)12-10-17(18)13-19/h2-8,13,15,22H,9-12,14,21H2,1H3
• InChIKey: GJOFVLGHNGVGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.148486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4677682
• LogD (pH = 7.4): -0.24129802
• Log P: 1.2020476
• Molar Refractivity: 106.3266 cm^3
• Polarizability: 41.922832 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.67
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5