(4aS,8aS)-2-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 667108
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: Cc1cc(N2CC[C@@]3([C@H](C2)CCCC3)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H26N4O/c1-12-10-16(22-17(19-12)13(2)14(3)20-22)21-9-8-18(23)7-5-4-6-15(18)11-21/h10,15,23H,4-9,11H2,1-3H3/t15-,18-/m0/s1
• InChIKey: ZAVTYVUAECFWPQ-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 34.54397 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.470372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2074723
• LogD (pH = 7.4): 2.2077901
• Log P: 2.2077942
• Molar Refractivity: 101.7814 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.02