(4S,4aS,8aS)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 683113
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-2-16-18(26-22-21-16)19(24)23-13-12-20(25,14-8-4-3-5-9-14)15-10-6-7-11-17(15)23/h3-5,8-9,15,17,25H,2,6-7,10-13H2,1H3/t15-,17-,20+/m0/s1
• InChIKey: BHMPBDVKTUQOFQ-RIFZZMRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1898863
• LogD (pH = 7.4): 3.1898863
• Log P: 3.1898866
• Molar Refractivity: 102.6148 cm^3
• Polarizability: 39.052338 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.37
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3