S-(2-cyclopentanecarbonyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-hydroxybutane-1-sulfonamido

• ChemBase ID: 733076
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3CCCC3)CC2)cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C19H28N2O4S/c1-14(22)8-10-20-26(24,25)18-7-6-17-13-21(11-9-16(17)12-18)19(23)15-4-2-3-5-15/h6-7,12,14-15,20,22H,2-5,8-11,13H2,1H3
• InChIKey: WXOCKALBRNJLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(2-cyclopentanecarbonyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-(2-cyclopentanecarbonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-hydroxybutane-1-sulfonamido
• Synonyms: 2-(cyclopentylcarbonyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.129086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4664892
• LogD (pH = 7.4): 1.4657813
• Log P: 1.4664986
• Molar Refractivity: 101.4138 cm^3
• Polarizability: 39.93101 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: 1.8
• LOG S: -3.51
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5