(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-phenylpropanoate

• ChemBase ID: 187394
• Molecular Formular: C19H27NO2
• Molecular Mass: 301.42318
• Monoisotopic Mass: 301.20417911
• SMILES: N12[C@@H]([C@H](COC(=O)CCc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(CCc1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO2/c21-19(12-11-16-7-2-1-3-8-16)22-15-17-9-6-14-20-13-5-4-10-18(17)20/h1-3,7-8,17-18H,4-6,9-15H2/t17-,18+/m0/s1
• InChIKey: VKROJTMJMSIJHO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-phenylpropanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-phenylpropanoate

Database IDs

• PubChem SID: 164243304
• PubChem CID: 11873533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32058305
• LogD (pH = 7.4): 1.7589488
• Log P: 3.6405537
• Molar Refractivity: 88.7182 cm^3
• Polarizability: 35.111057 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds