(4aS,8aS)-2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 643045
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1(nccc1)c1cc(CN2C[C@H]3[C@](CC2)(O)CCCC3)ccc1
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H25N3O/c23-19-8-2-1-6-17(19)15-21(12-9-19)14-16-5-3-7-18(13-16)22-11-4-10-20-22/h3-5,7,10-11,13,17,23H,1-2,6,8-9,12,14-15H2/t17-,19-/m0/s1
• InChIKey: YPRSHNJCKRJAAL-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[3-(pyrazol-1-yl)phenyl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[3-(1H-pyrazol-1-yl)benzyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7268999
• LogD (pH = 7.4): 0.7313855
• Log P: 2.5817862
• Molar Refractivity: 93.0641 cm^3
• Polarizability: 36.52643 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: 2.34
• LOG S: -2.46
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3