2-[(2S)-2-amino-3-hydroxypropanoyl]-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 742971
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)[C@@H](N)CO)CCc2cc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)N
• InChI: InChI=1S/C17H20N4O4S/c18-16(11-22)17(23)21-7-5-12-3-4-15(8-13(12)10-21)26(24,25)20-14-2-1-6-19-9-14/h1-4,6,8-9,16,20,22H,5,7,10-11,18H2/t16-/m0/s1
• InChIKey: XNIPSUQXLIFJPB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.079048
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0404055
• LogD (pH = 7.4): -1.6991135
• Log P: -1.6928645
• Molar Refractivity: 96.2541 cm^3
• Polarizability: 38.00872 Å^3
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.77
• LOG S: -2.6
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 4