3-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}propanoic acid

• ChemBase ID: 120278
• Molecular Formular: C13H23NO2S
• Molecular Mass: 257.39222
• Monoisotopic Mass: 257.14494998
• SMILES: N12[C@@H]([C@H](CSCCC(=O)O)CCC1)CCCC2
• Canonical SMILES: OC(=O)CCSC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C13H23NO2S/c15-13(16)6-9-17-10-11-4-3-8-14-7-2-1-5-12(11)14/h11-12H,1-10H2,(H,15,16)/t11-,12+/m0/s1
• InChIKey: NDUMFIPKYPSYLO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}propanoic acid
• Synonyms: 3-((((1R,9aR)-octahydro-1H-quinolizin-1-yl)methyl)thio)propanoic acid

Database IDs

• PubChem SID: 162214631
• PubChem CID: 71308008

CALCULATED PROPERTIES

• Acid pKa: 4.412965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58689934
• LogD (pH = 7.4): -0.56218994
• Log P: -0.56085074
• Molar Refractivity: 71.7566 cm^3
• Polarizability: 28.316282 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds