(4aS,8aS)-2-(1-benzofuran-2-ylmethyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 651267
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(oc2c(c1)cccc2)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H23NO2/c20-18-8-4-3-6-15(18)12-19(10-9-18)13-16-11-14-5-1-2-7-17(14)21-16/h1-2,5,7,11,15,20H,3-4,6,8-10,12-13H2/t15-,18-/m0/s1
• InChIKey: OIDPQTUHUSLSGG-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(1-benzofuran-2-ylmethyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(1-benzofuran-2-ylmethyl)-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(1-benzofuran-2-ylmethyl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7036873
• LogD (pH = 7.4): 0.800607
• Log P: 2.575092
• Molar Refractivity: 83.421 cm^3
• Polarizability: 33.833668 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -2.75
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 2