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

• ChemBase ID: 723840
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c(CN(C(=O)[C@H]([C@H](O)C)N)CC2)cc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1ccccc1)C)N)O
• InChI: InChI=1S/C21H27N3O4S/c1-15(25)20(22)21(26)24-11-10-17-12-19(9-8-18(17)14-24)29(27,28)23(2)13-16-6-4-3-5-7-16/h3-9,12,15,20,25H,10-11,13-14,22H2,1-2H3/t15-,20+/m1/s1
• InChIKey: GFVDHMLWTWWBNB-QRWLVFNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-benzyl-N-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-benzyl-N-methyl-2-L-threonyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3488863
• LogD (pH = 7.4): 0.34455353
• Log P: 0.9735809
• Molar Refractivity: 112.5615 cm^3
• Polarizability: 44.39419 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -4.22
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 5