N-cyclobutyl-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 774107
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3[nH]ccc3)CCc2cc1)NC1CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C18H21N3O3S/c22-18(17-5-2-9-19-17)21-10-8-13-6-7-16(11-14(13)12-21)25(23,24)20-15-3-1-4-15/h2,5-7,9,11,15,19-20H,1,3-4,8,10,12H2
• InChIKey: AVUXSAREELSXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-cyclobutyl-2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-cyclobutyl-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.104994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7753155
• LogD (pH = 7.4): 1.774567
• Log P: 1.7753252
• Molar Refractivity: 96.3551 cm^3
• Polarizability: 37.190834 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.17
• LOG S: -3.28
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 3