6-(morpholine-4-sulfonyl)-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 602626
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)c3[nH]ccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H21N3O4S/c22-18(17-2-1-6-19-17)20-7-5-14-12-16(4-3-15(14)13-20)26(23,24)21-8-10-25-11-9-21/h1-4,6,12,19H,5,7-11,13H2
• InChIKey: NFJNVPLKTAMCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholine-4-sulfonyl)-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(morpholine-4-sulfonyl)-2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-(morpholin-4-ylsulfonyl)-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7524395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8703675
• LogD (pH = 7.4): 0.87036735
• Log P: 0.8703675
• Molar Refractivity: 98.5141 cm^3
• Polarizability: 37.912266 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.67
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 2