2-[(2R)-2-aminopropanoyl]-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 857993
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)[C@H](N)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)[C@H](N)C
• InChI: InChI=1S/C17H20N4O3S/c1-12(18)17(22)21-8-6-13-4-5-16(9-14(13)11-21)25(23,24)20-15-3-2-7-19-10-15/h2-5,7,9-10,12,20H,6,8,11,18H2,1H3/t12-/m1/s1
• InChIKey: POJRKPDHMQMKFN-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-aminopropanoyl]-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2R)-2-aminopropanoyl]-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-D-alanyl-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.135965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2041757
• LogD (pH = 7.4): -0.8316654
• Log P: -0.7320127
• Molar Refractivity: 94.7104 cm^3
• Polarizability: 37.359062 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.76
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3