2-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-chlorophenyl}acetic acid

• ChemBase ID: 509048
• Molecular Formular: C18H24ClNO3
• Molecular Mass: 337.84106
• Monoisotopic Mass: 337.14447131
• SMILES: N12[C@@H]([C@H](COc3c(cc(CC(=O)O)cc3)Cl)CCC1)CCCC2
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24ClNO3/c19-15-10-13(11-18(21)22)6-7-17(15)23-12-14-4-3-9-20-8-2-1-5-16(14)20/h6-7,10,14,16H,1-5,8-9,11-12H2,(H,21,22)/t14-,16+/m0/s1
• InChIKey: DAKBIPXQZMXBMZ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-chlorophenyl}acetic acid
• IUPAC Traditional name: {4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-chlorophenyl}acetic acid
• Synonyms: {3-chloro-4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3158329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76339126
• LogD (pH = 7.4): 0.7623307
• Log P: 0.7649032
• Molar Refractivity: 90.6161 cm^3
• Polarizability: 35.57889 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -7.04
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5