(1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol

• ChemBase ID: 186408
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: N12[C@H](C(=CC1)CO)[C@@H](CC2)O
• Canonical SMILES: OCC1=CCN2[C@H]1[C@H](O)CC2
• InChI: InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1
• InChIKey: HJSJELVDQOXCHO-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol
• IUPAC Traditional name: retronecine

Database IDs

• PubChem SID: 164242318
• PubChem CID: 10198

CALCULATED PROPERTIES

• Acid pKa: 14.390283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6784196
• LogD (pH = 7.4): -1.9104064
• Log P: -1.1736828
• Molar Refractivity: 42.9235 cm^3
• Polarizability: 16.539894 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds