S-(2-cyclohexanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido

• ChemBase ID: 460223
• Molecular Formular: C20H30N2O4S
• Molecular Mass: 394.5282
• Monoisotopic Mass: 394.19262845
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3CCCCC3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1CCCCC1)O
• InChI: InChI=1S/C20H30N2O4S/c1-15(23)9-11-21-27(25,26)19-8-7-16-10-12-22(14-18(16)13-19)20(24)17-5-3-2-4-6-17/h7-8,13,15,17,21,23H,2-6,9-12,14H2,1H3
• InChIKey: HRKZGSSBJDMQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(2-cyclohexanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-(2-cyclohexanecarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
• Synonyms: 2-(cyclohexylcarbonyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9110574
• LogD (pH = 7.4): 1.9103266
• Log P: 1.9110672
• Molar Refractivity: 106.0148 cm^3
• Polarizability: 41.76691 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -4.1
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5