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

• ChemBase ID: 456595
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3[nH]ccc3)CC2)cc1)NC1CCOC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C18H21N3O4S/c22-18(17-2-1-7-19-17)21-8-5-13-10-16(4-3-14(13)11-21)26(23,24)20-15-6-9-25-12-15/h1-4,7,10,15,19-20H,5-6,8-9,11-12H2
• InChIKey: ILMDRHIWISMKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.111431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76640886
• LogD (pH = 7.4): 0.7656713
• Log P: 0.7664183
• Molar Refractivity: 98.153 cm^3
• Polarizability: 37.91244 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.99
• LOG S: -2.4
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 3