2-(1-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 582469
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3n(ccc3)C)CC2)cc1)NCC1OCCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C20H25N3O4S/c1-22-9-2-5-19(22)20(24)23-10-8-15-12-18(7-6-16(15)14-23)28(25,26)21-13-17-4-3-11-27-17/h2,5-7,9,12,17,21H,3-4,8,10-11,13-14H2,1H3
• InChIKey: DZABTRUNRSPABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(1-methylpyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5074478
• LogD (pH = 7.4): 1.5067267
• Log P: 1.507457
• Molar Refractivity: 107.6943 cm^3
• Polarizability: 41.50051 Å^3
• Polar Surface Area: 80.64 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: -0.29
• LOG S: -3.2
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4