(1S,9aR)-1-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase ID: 548016
• Molecular Formular: C19H27ClN2O
• Molecular Mass: 334.88348
• Monoisotopic Mass: 334.18119117
• SMILES: N1(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC(Oc2c(Cl)cccc2)C1
• Canonical SMILES: Clc1ccccc1OC1CN(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27ClN2O/c20-17-7-1-2-9-19(17)23-16-13-21(14-16)12-15-6-5-11-22-10-4-3-8-18(15)22/h1-2,7,9,15-16,18H,3-6,8,10-14H2/t15-,18+/m0/s1
• InChIKey: RGCORGNDBQVVLK-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3148164
• LogD (pH = 7.4): 1.7653015
• Log P: 3.7656026
• Molar Refractivity: 95.0288 cm^3
• Polarizability: 37.695232 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -4.19
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4