(4aS,8aS)-2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 318234
• Molecular Formular: C19H29NO3S
• Molecular Mass: 351.50346
• Monoisotopic Mass: 351.18681479
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(SC)c(cc1CN1CC[C@@]2([C@H](C1)CCCC2)O)OC
• InChI: InChI=1S/C19H29NO3S/c1-22-16-11-18(24-3)17(23-2)10-14(16)12-20-9-8-19(21)7-5-4-6-15(19)13-20/h10-11,15,21H,4-9,12-13H2,1-3H3/t15-,19-/m0/s1
• InChIKey: DFTUIZVOLVFYIS-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[2,5-dimethoxy-4-(methylthio)benzyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -3.19
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 100.3877 cm^3
• Polarizability: 39.35219 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.471877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3557936
• LogD (pH = 7.4): 2.1182618
• Log P: 2.8088422