(4aS,8aS)-2-[(4-chloro-3-fluorophenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 689290
• Molecular Formular: C16H21ClFNO
• Molecular Mass: 297.7954432
• Monoisotopic Mass: 297.1295702
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1F)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C16H21ClFNO/c17-14-5-4-12(9-15(14)18)10-19-8-7-16(20)6-2-1-3-13(16)11-19/h4-5,9,13,20H,1-3,6-8,10-11H2/t13-,16-/m0/s1
• InChIKey: JVACXMVHWYMFKQ-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.006771
• LogD (pH = 7.4): 2.727353
• Log P: 3.2427142
• Molar Refractivity: 79.7236 cm^3
• Polarizability: 30.987875 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -3.1
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2