(4aS,8aS)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 604811
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: n1c([nH]cc1C)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1c[nH]c(n1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C14H23N3O/c1-11-8-15-13(16-11)10-17-7-6-14(18)5-3-2-4-12(14)9-17/h8,12,18H,2-7,9-10H2,1H3,(H,15,16)/t12-,14-/m0/s1
• InChIKey: IYBCNCPDOIDBAP-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4026105
• LogD (pH = 7.4): 0.21227023
• Log P: 0.5820342
• Molar Refractivity: 71.5757 cm^3
• Polarizability: 28.008411 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -0.89
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 2