2-[(2S)-2-amino-3-hydroxypropanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 581340
• Molecular Formular: C17H22N4O4S2
• Molecular Mass: 410.51098
• Monoisotopic Mass: 410.1082472
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)[C@@H](N)CO)CCc2cc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)N
• InChI: InChI=1S/C17H22N4O4S2/c1-20(10-16-19-5-7-26-16)27(24,25)14-3-2-12-4-6-21(9-13(12)8-14)17(23)15(18)11-22/h2-3,5,7-8,15,22H,4,6,9-11,18H2,1H3/t15-/m0/s1
• InChIKey: IKXWYCCBVOIOAN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-hydroxypropanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2S)-2-amino-3-hydroxypropanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-methyl-2-L-seryl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917668
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9743814
• LogD (pH = 7.4): -1.2856393
• Log P: -0.7110349
• Molar Refractivity: 102.6781 cm^3
• Polarizability: 40.421112 Å^3
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.43
• LOG S: -3.41
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 5