2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methylbenzoic acid

• ChemBase ID: 667153
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: c1(c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1OC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H25NO3/c1-13-6-4-8-15(18(20)21)17(13)22-12-14-7-5-11-19-10-3-2-9-16(14)19/h4,6,8,14,16H,2-3,5,7,9-12H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: LDTWXFCKWJAWQZ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.599858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6906447
• LogD (pH = 7.4): 0.69240004
• Log P: 0.6939529
• Molar Refractivity: 86.8011 cm^3
• Polarizability: 33.578964 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -4.71
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4