(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-hydroxy-2,2-diphenylacetate hydrochloride

• ChemBase ID: 198957
• Molecular Formular: C24H30ClNO3
• Molecular Mass: 415.9529
• Monoisotopic Mass: 415.19142151
• SMILES: C(C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)(c1ccccc1)(c1ccccc1)O.Cl
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C24H29NO3.ClH/c26-23(28-18-19-10-9-17-25-16-8-7-15-22(19)25)24(27,20-11-3-1-4-12-20)21-13-5-2-6-14-21;/h1-6,11-14,19,22,27H,7-10,15-18H2;1H/t19-,22+;/m0./s1
• InChIKey: PPHQOBIDZQCCOK-MGBOEYOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-hydroxy-2,2-diphenylacetate hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-hydroxy-2,2-diphenylacetate hydrochloride

Database IDs

• PubChem SID: 164254867
• PubChem CID: 44666914

CALCULATED PROPERTIES

• Acid pKa: 11.058043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82258236
• LogD (pH = 7.4): 2.2608824
• Log P: 4.0288444
• Molar Refractivity: 110.2337 cm^3
• Polarizability: 43.469177 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds