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

• ChemBase ID: 476497
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)[C@H](O)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)[C@H](O)C
• InChI: InChI=1S/C17H19N3O4S/c1-12(21)17(22)20-8-6-13-4-5-16(9-14(13)11-20)25(23,24)19-15-3-2-7-18-10-15/h2-5,7,9-10,12,19,21H,6,8,11H2,1H3/t12-/m1/s1
• InChIKey: RRSAHGOJMUDCMW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1613994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19202244
• LogD (pH = 7.4): -0.15555373
• Log P: 0.20293447
• Molar Refractivity: 93.0529 cm^3
• Polarizability: 36.479225 Å^3
• Polar Surface Area: 99.6 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: 1.04
• LOG S: -2.72
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3