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

• ChemBase ID: 624990
• Molecular Formular: C19H24ClN3O
• Molecular Mass: 345.86636
• Monoisotopic Mass: 345.16079008
• SMILES: n1(ncc(c1)CN1C[C@H]2[C@](CC1)(O)CCCC2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H24ClN3O/c20-17-6-1-2-7-18(17)23-13-15(11-21-23)12-22-10-9-19(24)8-4-3-5-16(19)14-22/h1-2,6-7,11,13,16,24H,3-5,8-10,12,14H2/t16-,19-/m0/s1
• InChIKey: IOCMLNOJOGIUEW-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2974104
• LogD (pH = 7.4): 2.0458498
• Log P: 3.1858308
• Molar Refractivity: 97.8689 cm^3
• Polarizability: 38.381905 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: 3.29
• LOG S: -3.52
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3