2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-chlorobenzoic acid

• ChemBase ID: 704884
• Molecular Formular: C17H22ClNO3
• Molecular Mass: 323.81448
• Monoisotopic Mass: 323.12882125
• SMILES: c1(C(=O)O)c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22ClNO3/c18-13-6-7-16(14(10-13)17(20)21)22-11-12-4-3-9-19-8-2-1-5-15(12)19/h6-7,10,12,15H,1-5,8-9,11H2,(H,20,21)/t12-,15+/m0/s1
• InChIKey: DVOCCJMIJKGRJH-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-chlorobenzoic acid
• IUPAC Traditional name: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-chlorobenzoic acid
• Synonyms: 5-chloro-2-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3930795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78284854
• LogD (pH = 7.4): 0.78263503
• Log P: 0.78468233
• Molar Refractivity: 86.5647 cm^3
• Polarizability: 33.69664 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: 4.5
• LOG S: -5.4
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4