3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 640338
• Molecular Formular: C20H32N2O3S
• Molecular Mass: 380.54468
• Monoisotopic Mass: 380.21336389
• SMILES: S(=O)(=O)(N(C)C)CCCN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CN(S(=O)(=O)CCCN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C20H32N2O3S/c1-21(2)26(24,25)16-8-14-22-15-13-20(23,17-9-4-3-5-10-17)18-11-6-7-12-19(18)22/h3-5,9-10,18-19,23H,6-8,11-16H2,1-2H3/t18-,19-,20+/m0/s1
• InChIKey: KJIFMCHIBZZWHF-SLFFLAALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6968757
• LogD (pH = 7.4): -0.10761562
• Log P: 1.5084612
• Molar Refractivity: 105.2531 cm^3
• Polarizability: 42.102512 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.09
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5