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

• ChemBase ID: 833737
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3ncccc3)CC2)cc1)NC1CCOC1
• Canonical SMILES: O=C(c1ccccn1)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C19H21N3O4S/c23-19(18-3-1-2-8-20-18)22-9-6-14-11-17(5-4-15(14)12-22)27(24,25)21-16-7-10-26-13-16/h1-5,8,11,16,21H,6-7,9-10,12-13H2
• InChIKey: VPCKXFBQDCRKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93468624
• LogD (pH = 7.4): 0.93396395
• Log P: 0.934711
• Molar Refractivity: 100.9878 cm^3
• Polarizability: 39.30036 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -3.31
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3