2-[(2S)-2-aminopropanoyl]-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 795241
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H](N)C)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1)[C@@H](N)C
• InChI: InChI=1S/C20H25N3O4S/c1-15(21)20(24)23-11-9-16-7-8-19(13-17(16)14-23)28(25,26)22-10-12-27-18-5-3-2-4-6-18/h2-8,13,15,22H,9-12,14,21H2,1H3/t15-/m0/s1
• InChIKey: CEGGWADBCSTKJE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-aminopropanoyl]-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2S)-2-aminopropanoyl]-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-L-alanyl-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.116169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3494815
• LogD (pH = 7.4): 0.27989182
• Log P: 1.1786659
• Molar Refractivity: 107.6419 cm^3
• Polarizability: 42.616016 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -3.81
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6