(1R,9aR)-1-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase ID: 434931
• Molecular Formular: C22H34N2O
• Molecular Mass: 342.51816
• Monoisotopic Mass: 342.26711372
• SMILES: N12[C@@H]([C@H](COc3c(cc(CN4CCCC4)cc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1cc(ccc1OC[C@@H]1CCCN2[C@@H]1CCCC2)CN1CCCC1
• InChI: InChI=1S/C22H34N2O/c1-18-15-19(16-23-11-4-5-12-23)9-10-22(18)25-17-20-7-6-14-24-13-3-2-8-21(20)24/h9-10,15,20-21H,2-8,11-14,16-17H2,1H3/t20-,21+/m0/s1
• InChIKey: OJPWCVZEGLBEHC-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-{[2-methyl-4-(1-pyrrolidinylmethyl)phenoxy]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5091424
• LogD (pH = 7.4): 0.31626886
• Log P: 4.115287
• Molar Refractivity: 105.6286 cm^3
• Polarizability: 41.292377 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.47
• LOG S: -4.51
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5