3-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-4-methylbenzoic acid

• ChemBase ID: 657452
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N12[C@@H]([C@H](COc3cc(C(=O)O)ccc3C)CCC1)CCCC2
• Canonical SMILES: Cc1ccc(cc1OC[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)O
• InChI: InChI=1S/C18H25NO3/c1-13-7-8-14(18(20)21)11-17(13)22-12-15-5-4-10-19-9-3-2-6-16(15)19/h7-8,11,15-16H,2-6,9-10,12H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: HGBAHDPCLGRIQU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-4-methylbenzoic acid
• Synonyms: 4-methyl-3-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.946048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6856298
• LogD (pH = 7.4): 0.6928312
• Log P: 0.6942133
• Molar Refractivity: 86.8011 cm^3
• Polarizability: 33.576748 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -5.15
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4