(1R,9aR)-1-[({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 754174
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(noc(c1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O3/c1-26-19-8-3-2-7-17(19)18-13-16(27-23-18)14-22-15-21(25)10-6-12-24-11-5-4-9-20(21)24/h2-3,7-8,13,20,22,25H,4-6,9-12,14-15H2,1H3/t20-,21-/m1/s1
• InChIKey: VFJGNNAMNCRPDC-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-[({[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}amino)methyl]octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0571406
• LogD (pH = 7.4): 0.13943744
• Log P: 2.3195546
• Molar Refractivity: 105.0773 cm^3
• Polarizability: 42.257698 Å^3
• Polar Surface Area: 70.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.17
• LOG S: -2.76
• Polar Surface Area: 70.76 Å^2
• Rotatable Bonds: 6