(4aS,8aS)-4a-hydroxy-N-[2-(methylsulfanyl)phenyl]-decahydroisoquinoline-2-carboxamide

• ChemBase ID: 563008
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H24N2O2S/c1-22-15-8-3-2-7-14(15)18-16(20)19-11-10-17(21)9-5-4-6-13(17)12-19/h2-3,7-8,13,21H,4-6,9-12H2,1H3,(H,18,20)/t13-,17-/m0/s1
• InChIKey: WBHGKUVNHRRRGK-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-4a-hydroxy-N-[2-(methylsulfanyl)phenyl]-decahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-4a-hydroxy-N-[2-(methylsulfanyl)phenyl]-octahydroisoquinoline-2-carboxamide
• Synonyms: (4aS*,8aS*)-4a-hydroxy-N-[2-(methylthio)phenyl]octahydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.453806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5343049
• LogD (pH = 7.4): 2.5343013
• Log P: 2.5343049
• Molar Refractivity: 92.2517 cm^3
• Polarizability: 35.12505 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.26
• LOG S: -3.47
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2