4-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 665935
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H28N2O4S/c20-26(24,25)14-6-11-18(22)21-13-12-19(23,15-7-2-1-3-8-15)16-9-4-5-10-17(16)21/h1-3,7-8,16-17,23H,4-6,9-14H2,(H2,20,24,25)/t16-,17-,19+/m0/s1
• InChIKey: WCQHTYCCKBZYSF-JENIJYKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62657064
• LogD (pH = 7.4): 0.6265522
• Log P: 0.62657166
• Molar Refractivity: 99.7298 cm^3
• Polarizability: 39.970654 Å^3
• Polar Surface Area: 100.7 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: 1.56
• LOG S: -3.31
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 5