(1R,9aR)-1-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 509307
• Molecular Formular: C13H19Cl2N3O
• Molecular Mass: 304.21546
• Monoisotopic Mass: 303.0905176
• SMILES: n1(c(c(nc1)Cl)Cl)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Clc1ncn(c1Cl)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C13H19Cl2N3O/c14-11-12(15)18(9-16-11)8-13(19)5-3-7-17-6-2-1-4-10(13)17/h9-10,19H,1-8H2/t10-,13-/m1/s1
• InChIKey: KLVBMULATFCXBO-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[(4,5-dichloroimidazol-1-yl)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-[(4,5-dichloro-1H-imidazol-1-yl)methyl]octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0382092
• LogD (pH = 7.4): 0.7110208
• Log P: 1.849738
• Molar Refractivity: 77.8059 cm^3
• Polarizability: 30.103306 Å^3
• Polar Surface Area: 41.29 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: 2.22
• LOG S: -2.31
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2