(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-(naphthalen-1-yl)prop-2-ynoate

• ChemBase ID: 190604
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: C(#CC(=O)OC[C@@H]1[C@H]2N(CCC1)CCCC2)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C#Cc1cccc2c1cccc2)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C23H25NO2/c25-23(14-13-19-9-5-8-18-7-1-2-11-21(18)19)26-17-20-10-6-16-24-15-4-3-12-22(20)24/h1-2,5,7-9,11,20,22H,3-4,6,10,12,15-17H2/t20-,22+/m1/s1
• InChIKey: WGXDVHFBHAOBKF-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-(naphthalen-1-yl)prop-2-ynoate
• IUPAC Traditional name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-(naphthalen-1-yl)prop-2-ynoate

Database IDs

• PubChem SID: 164246514
• PubChem CID: 11874180

CALCULATED PROPERTIES

• Log P: 4.960005
• Molar Refractivity: 101.6501 cm^3
• Polarizability: 41.554855 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6513959
• LogD (pH = 7.4): 3.1096992

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds