2-[(2R)-2-aminopropanoyl]-N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 377395
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c(CN(C(=O)[C@H](N)C)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1ccccc1)C)[C@H](N)C
• InChI: InChI=1S/C20H25N3O3S/c1-15(21)20(24)23-11-10-17-12-19(9-8-18(17)14-23)27(25,26)22(2)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14,21H2,1-2H3/t15-/m1/s1
• InChIKey: YNNSPKWYHJXXHJ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-aminopropanoyl]-N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-[(2R)-2-aminopropanoyl]-N-benzyl-N-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-D-alanyl-N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.29
• LOG S: -3.98
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 106.599 cm^3
• Polarizability: 41.923088 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0460068
• LogD (pH = 7.4): 0.58367324
• Log P: 1.6039158