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

• ChemBase ID: 783206
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)[C@@H](N)CCCC)CCc2cc1
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)N
• InChI: InChI=1S/C20H26N4O3S/c1-2-3-6-19(21)20(25)24-11-9-15-7-8-18(12-16(15)14-24)28(26,27)23-17-5-4-10-22-13-17/h4-5,7-8,10,12-13,19,23H,2-3,6,9,11,14,21H2,1H3/t19-/m0/s1
• InChIKey: KVIQWXBKSCTWLY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.43
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.69

JChem

• Molar Refractivity: 108.4364 cm^3
• Polarizability: 42.8709 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.138737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80505913
• LogD (pH = 7.4): 0.5672247
• Log P: 0.6718713