3-hydroxy-S-[2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase ID: 475154
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3[nH]ccc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccc[nH]1)O
• InChI: InChI=1S/C18H23N3O4S/c1-13(22)6-9-20-26(24,25)16-5-4-14-7-10-21(12-15(14)11-16)18(23)17-3-2-8-19-17/h2-5,8,11,13,19-20,22H,6-7,9-10,12H2,1H3
• InChIKey: AWTYKCCBOBMCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-[2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-[2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11499
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6516153
• LogD (pH = 7.4): 0.6508838
• Log P: 0.6516247
• Molar Refractivity: 100.1194 cm^3
• Polarizability: 38.55919 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.82
• LOG S: -2.56
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 5