(1R,9aR)-1-[(2,3-dihydro-1,4-benzodioxin-6-yloxy)methyl]-octahydro-1H-quinolizine

• ChemBase ID: 563478
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N12[C@@H]([C@H](COc3cc4c(OCCO4)cc3)CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)COc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H25NO3/c1-2-8-19-9-3-4-14(16(19)5-1)13-22-15-6-7-17-18(12-15)21-11-10-20-17/h6-7,12,14,16H,1-5,8-11,13H2/t14-,16+/m0/s1
• InChIKey: XDOQGNOZCAMGPC-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(2,3-dihydro-1,4-benzodioxin-6-yloxy)methyl]-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-[(2,3-dihydro-1,4-benzodioxin-6-yloxy)methyl]-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-[(2,3-dihydro-1,4-benzodioxin-6-yloxy)methyl]octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.61246896
• LogD (pH = 7.4): 0.6871731
• Log P: 2.767804
• Molar Refractivity: 85.4611 cm^3
• Polarizability: 33.79486 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -3.5
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3