(1R,9aR)-1-({[(2-chlorophenyl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 421172
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: N12[C@@H]([C@](O)(CNCc3c(Cl)cccc3)CCC1)CCCC2
• Canonical SMILES: Clc1ccccc1CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H25ClN2O/c18-15-7-2-1-6-14(15)12-19-13-17(21)9-5-11-20-10-4-3-8-16(17)20/h1-2,6-7,16,19,21H,3-5,8-13H2/t16-,17-/m1/s1
• InChIKey: JZBHOSCWJRIAOU-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-({[(2-chlorophenyl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-({[(2-chlorophenyl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-{[(2-chlorobenzyl)amino]methyl}octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1640232
• LogD (pH = 7.4): 0.31265765
• Log P: 2.7636483
• Molar Refractivity: 87.3352 cm^3
• Polarizability: 34.662296 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.34
• LOG S: -3.3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4