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

• ChemBase ID: 478176
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(C)(C)C)CC2)cc1)NC1CCOC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1CCOC1
• InChI: InChI=1S/C18H26N2O4S/c1-18(2,3)17(21)20-8-6-13-10-16(5-4-14(13)11-20)25(22,23)19-15-7-9-24-12-15/h4-5,10,15,19H,6-9,11-12H2,1-3H3
• InChIKey: DWOLJTYEIJTZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.111534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7118853
• LogD (pH = 7.4): 1.7111483
• Log P: 1.711895
• Molar Refractivity: 96.5486 cm^3
• Polarizability: 38.16657 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.04
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3