(4aS,8aS)-2-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 313287
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1(c(CN2C[C@H]3[C@](CC2)(O)CCCC3)ccc1)c1ncccc1
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C19H25N3O/c23-19-9-3-1-6-16(19)14-21(13-10-19)15-17-7-5-12-22(17)18-8-2-4-11-20-18/h2,4-5,7-8,11-12,16,23H,1,3,6,9-10,13-15H2/t16-,19-/m0/s1
• InChIKey: WAXYNWZCKYABFX-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34564728
• LogD (pH = 7.4): 1.3269666
• Log P: 2.7542725
• Molar Refractivity: 102.4889 cm^3
• Polarizability: 35.8481 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -2.85
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3