3-hydroxy-S-{2-[(3E)-pent-3-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido

• ChemBase ID: 598876
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C/C=C/C)CCc2cc1)NCCC(O)C
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C18H26N2O4S/c1-3-4-5-18(22)20-11-9-15-6-7-17(12-16(15)13-20)25(23,24)19-10-8-14(2)21/h3-4,6-7,12,14,19,21H,5,8-11,13H2,1-2H3/b4-3+
• InChIKey: FJOOOPFLZYDTKH-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-{2-[(3E)-pent-3-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-{2-[(3E)-pent-3-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl}butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-[(3E)-pent-3-enoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0253072
• LogD (pH = 7.4): 1.0245758
• Log P: 1.0253165
• Molar Refractivity: 99.7581 cm^3
• Polarizability: 38.570137 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6