(1S,9aR)-1-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase ID: 360311
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N2O2/c1-23-17-7-4-8-18(12-17)24-19-14-21(15-19)13-16-6-5-11-22-10-3-2-9-20(16)22/h4,7-8,12,16,19-20H,2-3,5-6,9-11,13-15H2,1H3/t16-,20+/m0/s1
• InChIKey: TXZRZWXTYLEPBH-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.9385249
• Log P: 3.0038867
• Molar Refractivity: 96.6872 cm^3
• Polarizability: 38.337234 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5717208

供应商提供(Chembridge)

• Log P: 3.41
• LOG S: -3.51
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0