(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate

• ChemBase ID: 190239
• Molecular Formular: C30H49NO3
• Molecular Mass: 471.71496
• Monoisotopic Mass: 471.37124443
• SMILES: c1(cc(C(CC)(C)C)ccc1OCCCC(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)C(CC)(C)C
• Canonical SMILES: CCC(c1cc(ccc1OCCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)C(CC)(C)C)(C)C
• InChI: InChI=1S/C30H49NO3/c1-7-29(3,4)24-16-17-27(25(21-24)30(5,6)8-2)33-20-12-15-28(32)34-22-23-13-11-19-31-18-10-9-14-26(23)31/h16-17,21,23,26H,7-15,18-20,22H2,1-6H3/t23-,26+/m0/s1
• InChIKey: VFIRJXUWSVPBAV-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate

Database IDs

• PubChem SID: 164246149
• PubChem CID: 6348280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.063502
• LogD (pH = 7.4): 5.501868
• Log P: 7.3834724
• Molar Refractivity: 141.3456 cm^3
• Polarizability: 55.898808 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds