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

• ChemBase ID: 333521
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@H]([C@H](O)C)N)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C16H25N3O5S/c1-11(20)15(17)16(21)19-7-5-12-9-14(4-3-13(12)10-19)25(22,23)18-6-8-24-2/h3-4,9,11,15,18,20H,5-8,10,17H2,1-2H3/t11-,15+/m1/s1
• InChIKey: ZOFOWJPNYSCBEQ-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.124819
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3437316
• LogD (pH = 7.4): -1.6509434
• Log P: -1.0215437
• Molar Refractivity: 94.0957 cm^3
• Polarizability: 37.402866 Å^3
• Polar Surface Area: 121.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.06
• LOG S: -3.27
• Polar Surface Area: 121.96 Å^2
• Rotatable Bonds: 6