(4aS,8aS)-2-[(3,5-dichloropyridin-4-yl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 388531
• Molecular Formular: C15H20Cl2N2O
• Molecular Mass: 315.2381
• Monoisotopic Mass: 314.09526863
• SMILES: c1(CN2C[C@H]3[C@](CC2)(O)CCCC3)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CC[C@@]2([C@H](C1)CCCC2)O)Cl
• InChI: InChI=1S/C15H20Cl2N2O/c16-13-7-18-8-14(17)12(13)10-19-6-5-15(20)4-2-1-3-11(15)9-19/h7-8,11,20H,1-6,9-10H2/t11-,15-/m0/s1
• InChIKey: MHFBIODOMQKNAQ-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82102466
• LogD (pH = 7.4): 2.2882373
• Log P: 2.4863844
• Molar Refractivity: 82.1551 cm^3
• Polarizability: 32.329796 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -2.75
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2