(4aS,8aS)-2-[(6-methoxypyridin-3-yl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 866259
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C16H24N2O2/c1-20-15-6-5-13(10-17-15)11-18-9-8-16(19)7-3-2-4-14(16)12-18/h5-6,10,14,19H,2-4,7-9,11-12H2,1H3/t14-,16-/m0/s1
• InChIKey: ILKMDBLQFDTSAC-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[(6-methoxypyridin-3-yl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[(6-methoxypyridin-3-yl)methyl]-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(6-methoxypyridin-3-yl)methyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0873418
• LogD (pH = 7.4): 0.676286
• Log P: 1.7150815
• Molar Refractivity: 79.3222 cm^3
• Polarizability: 31.050028 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.53
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3