2-(3-aminopropanoyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 660445
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCN)CC2)cc1)NC1CCOC1
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C16H23N3O4S/c17-6-3-16(20)19-7-4-12-9-15(2-1-13(12)10-19)24(21,22)18-14-5-8-23-11-14/h1-2,9,14,18H,3-8,10-11,17H2
• InChIKey: WOGVLWJJYZXJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropanoyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(3-aminopropanoyl)-N-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-beta-alanyl-N-(tetrahydrofuran-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.154075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.707607
• LogD (pH = 7.4): -2.481189
• Log P: -1.0356474
• Molar Refractivity: 90.9053 cm^3
• Polarizability: 36.02878 Å^3
• Polar Surface Area: 101.73 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: -0.43
• LOG S: -2.72
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4