(4S,4aS,8aS)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 612500
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: c1(c(nns1)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1nnsc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-14-18(24-21-20-14)13-22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,16-17,23H,5-6,9-13H2,1H3/t16-,17-,19+/m0/s1
• InChIKey: SNRLLWRUZHIHJR-JENIJYKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32749826
• LogD (pH = 7.4): 2.0907376
• Log P: 3.132755
• Molar Refractivity: 97.6588 cm^3
• Polarizability: 37.704082 Å^3
• Polar Surface Area: 49.25 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: 2.81
• LOG S: -3.1
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3