2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}acetic acid

• ChemBase ID: 591858
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: N12[C@@H]([C@H](CN3CCN(CC(=O)O)CC3)CCC1)CCCC2
• Canonical SMILES: OC(=O)CN1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H29N3O2/c20-16(21)13-18-10-8-17(9-11-18)12-14-4-3-7-19-6-2-1-5-15(14)19/h14-15H,1-13H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: XBZNWONLUFQEPZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: {4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}acetic acid
• Synonyms: {4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1-piperazinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7670455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6261454
• LogD (pH = 7.4): -2.8701189
• Log P: -1.9651889
• Molar Refractivity: 84.1053 cm^3
• Polarizability: 33.102673 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -4.6
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4