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

• ChemBase ID: 671282
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3CC3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1CC1)O
• InChI: InChI=1S/C17H24N2O4S/c1-12(20)6-8-18-24(22,23)16-5-4-13-7-9-19(11-15(13)10-16)17(21)14-2-3-14/h4-5,10,12,14,18,20H,2-3,6-9,11H2,1H3
• InChIKey: KAPMIQYSOVHWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(2-cyclopropanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-(2-cyclopropanecarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
• Synonyms: 2-(cyclopropylcarbonyl)-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): 0.5773518
• LogD (pH = 7.4): 0.5766206
• Log P: 0.5773612
• Molar Refractivity: 92.2118 cm^3
• Polarizability: 36.26211 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: 0.67
• LOG S: -2.34
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5