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

• ChemBase ID: 187314
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: N12[C@@H]([C@H](COC(=O)CC(c3ccccc3)C)CCC1)CCCC2
• Canonical SMILES: O=C(CC(c1ccccc1)C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29NO2/c1-16(17-8-3-2-4-9-17)14-20(22)23-15-18-10-7-13-21-12-6-5-11-19(18)21/h2-4,8-9,16,18-19H,5-7,10-15H2,1H3/t16?,18-,19+/m0/s1
• InChIKey: XTBMRTNKDDLAMA-NGFYBIIMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243224
• PubChem CID: 16396793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6076021
• LogD (pH = 7.4): 2.0459678
• Log P: 3.9275727
• Molar Refractivity: 93.2668 cm^3
• Polarizability: 36.955235 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