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

• ChemBase ID: 684600
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)[C@@H](NC)C)CCc2cc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)C
• InChI: InChI=1S/C18H22N4O3S/c1-13(19-2)18(23)22-9-7-14-5-6-17(10-15(14)12-22)26(24,25)21-16-4-3-8-20-11-16/h3-6,8,10-11,13,19,21H,7,9,12H2,1-2H3/t13-/m0/s1
• InChIKey: YEJAJRJHGRREDB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1537714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.042683
• LogD (pH = 7.4): -0.66633147
• Log P: -0.523496
• Molar Refractivity: 99.485 cm^3
• Polarizability: 39.195553 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -3.07
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4