(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoate

• ChemBase ID: 194156
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: N12[C@@H]([C@H](COC(=O)CCCC(=O)NCc3ccc(cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H34N2O4/c1-28-20-12-10-18(11-13-20)16-24-22(26)8-4-9-23(27)29-17-19-6-5-15-25-14-3-2-7-21(19)25/h10-13,19,21H,2-9,14-17H2,1H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: QRWUGCNJJASTRA-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoate

Database IDs

• PubChem SID: 164250066
• PubChem CID: 11874676

CALCULATED PROPERTIES

• Acid pKa: 15.269352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7053589
• LogD (pH = 7.4): 0.733007
• Log P: 2.6146119
• Molar Refractivity: 112.6843 cm^3
• Polarizability: 44.352066 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds