2-(2-hydroxy-3-methylbutanoyl)-N-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 509532
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)C(C(C)C)O)CC2)cc1
• Canonical SMILES: OC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(C(C)C)C)C(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-12(2)17(21)18(22)20-9-8-14-10-16(7-6-15(14)11-20)25(23,24)19(5)13(3)4/h6-7,10,12-13,17,21H,8-9,11H2,1-5H3
• InChIKey: DYRFJSDOSKMRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxy-3-methylbutanoyl)-N-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-hydroxy-3-methylbutanoyl)-N-isopropyl-N-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(2-hydroxy-3-methylbutanoyl)-N-isopropyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9456415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6472027
• LogD (pH = 7.4): 1.6472015
• Log P: 1.6472027
• Molar Refractivity: 98.4919 cm^3
• Polarizability: 38.815292 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.69
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4