(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}butanoate

• ChemBase ID: 190546
• Molecular Formular: C25H38N2O5
• Molecular Mass: 446.57962
• Monoisotopic Mass: 446.27807233
• SMILES: N12[C@@H]([C@H](COC(=O)CCCC(=O)NCCc3cc(c(cc3)OC)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(CCNC(=O)CCCC(=O)OC[C@@H]2CCCN3[C@@H]2CCCC3)ccc1OC
• InChI: InChI=1S/C25H38N2O5/c1-30-22-12-11-19(17-23(22)31-2)13-14-26-24(28)9-5-10-25(29)32-18-20-7-6-16-27-15-4-3-8-21(20)27/h11-12,17,20-21H,3-10,13-16,18H2,1-2H3,(H,26,28)/t20-,21+/m0/s1
• InChIKey: REAPFFTXKUBBSX-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}butanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}butanoate

Database IDs

• PubChem SID: 164246456
• PubChem CID: 16397555

CALCULATED PROPERTIES

• Acid pKa: 15.367225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57436913
• LogD (pH = 7.4): 0.8639969
• Log P: 2.745602
• Molar Refractivity: 123.9025 cm^3
• Polarizability: 48.72052 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds