(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(2-phenylethyl)carbamoyl]butanoate

• ChemBase ID: 194286
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N12[C@@H]([C@H](COC(=O)CCCC(=O)NCCc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(NCCc1ccccc1)CCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H34N2O3/c26-22(24-15-14-19-8-2-1-3-9-19)12-6-13-23(27)28-18-20-10-7-17-25-16-5-4-11-21(20)25/h1-3,8-9,20-21H,4-7,10-18H2,(H,24,26)/t20-,21+/m0/s1
• InChIKey: LHXXHIFSPFJUIS-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(2-phenylethyl)carbamoyl]butanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(2-phenylethyl)carbamoyl]butanoate

Database IDs

• PubChem SID: 164250196
• PubChem CID: 11874692

CALCULATED PROPERTIES

• Acid pKa: 15.668452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25902662
• LogD (pH = 7.4): 1.1793394
• Log P: 3.0609443
• Molar Refractivity: 110.9761 cm^3
• Polarizability: 43.67639 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds