(4aS,8aS)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 315595
• Molecular Formular: C17H29N3O
• Molecular Mass: 291.43166
• Monoisotopic Mass: 291.23106256
• SMILES: c1([nH]nc(c1)CN1C[C@H]2[C@](CC1)(O)CCCC2)C(C)(C)C
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H29N3O/c1-16(2,3)15-10-14(18-19-15)12-20-9-8-17(21)7-5-4-6-13(17)11-20/h10,13,21H,4-9,11-12H2,1-3H3,(H,18,19)/t13-,17-/m0/s1
• InChIKey: RGQHJGUFPXSRRV-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25515231
• LogD (pH = 7.4): 1.9312408
• Log P: 2.3466809
• Molar Refractivity: 86.411 cm^3
• Polarizability: 33.52364 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -2.22
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3