2-(2-amino-2-methylpropanoyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 497125
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)C(N)(C)C)CC2)cc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c1-18(2,19)17(23)22-9-7-13-10-16(6-5-14(13)12-22)26(24,25)21-15-4-3-8-20-11-15/h3-6,8,10-11,21H,7,9,12,19H2,1-2H3
• InChIKey: SLFPNJZIQOGKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylpropanoyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-amino-2-methylpropanoyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(2-methylalanyl)-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1540804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8278388
• LogD (pH = 7.4): -0.45490968
• Log P: -0.33422434
• Molar Refractivity: 99.4237 cm^3
• Polarizability: 39.195534 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: 1.44
• LOG S: -3.16
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3