(4S,4aS,8aS)-1-(cyclopropanesulfonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 484586
• Molecular Formular: C18H25NO3S
• Molecular Mass: 335.461
• Monoisotopic Mass: 335.15551467
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C1CC1
• Canonical SMILES: O=S(=O)(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C1CC1
• InChI: InChI=1S/C18H25NO3S/c20-18(14-6-2-1-3-7-14)12-13-19(23(21,22)15-10-11-15)17-9-5-4-8-16(17)18/h1-3,6-7,15-17,20H,4-5,8-13H2/t16-,17-,18+/m0/s1
• InChIKey: DBFNNADXNQTVMB-OKZBNKHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-(cyclopropanesulfonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-(cyclopropanesulfonyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-(cyclopropylsulfonyl)-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.28
• Polar Surface Area: 57.61 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.78597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0476108
• LogD (pH = 7.4): 2.0476105
• Log P: 2.0476108
• Molar Refractivity: 89.7036 cm^3
• Polarizability: 36.16936 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2